NMPC 1213-Lucyoside K (14020482)
 OpenBabel01112406093D

101106  0  0  1  0  0  0  0  0999 V2000
    4.3811    8.4114   -4.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    5.7814    1.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   11.7061   -3.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    5.8829   -0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    8.2502   -3.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    5.4230   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7644   -5.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    6.1308   -5.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   10.4995   -4.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    8.1626   -0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4282    7.2629   -1.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4553    7.4259   -3.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1297    7.2247    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573    8.9921   -3.5152 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5350    9.4234   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    5.7186   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    9.8162   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    9.3593   -4.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3996    4.7208    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0499    5.8699   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    7.4376    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    6.3632   -3.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    5.0964    1.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7521    9.0463   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    6.3457    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    5.1344   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    8.1520   -3.9370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9064    7.0436   -3.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    6.9391   -4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    7.6323    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    3.6827   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    3.7503    2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    2.2604   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.4143    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    9.6652   -5.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   10.7289   -3.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    5.5665    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    1.3474   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    1.5556   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    7.6288   -3.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4251    6.1500   -3.7610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7382    6.1237   -5.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0451    8.2822   -4.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0560    6.8742   -5.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2479    9.3466   -5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    7.6876   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    9.2547   -4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    9.2306   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   10.3181   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   10.8943   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    9.6621   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    4.1060    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    5.9317   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    5.2667   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    8.4271    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    7.3852    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    5.5412   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    5.8652   -2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    9.6393   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    8.5253   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    9.8282   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    6.1206    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    6.7783    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    4.0622   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    7.8494   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    7.1887   -4.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    5.9934   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    7.6546   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    7.1414   -5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    6.1571   -4.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    6.8228    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    8.4667    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    8.0049    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    3.7360   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    3.8799   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    3.5429    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    3.8744    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    1.5504    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    2.3588    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   10.4909   -5.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    9.9738   -6.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    8.8346   -6.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   10.8596   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    0.2900   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    1.4459   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    1.5277    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    1.0325    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    2.2539   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.8355   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    7.6882   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    6.2299    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    5.5946   -3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    6.6108   -5.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794    8.6543   -4.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    6.9402   -6.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    5.5249   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    9.6245   -6.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    8.9692   -6.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    4.2750   -5.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    5.8438   -4.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   10.1605   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 40  1  0  0  0  0
  2 37  1  0  0  0  0
  2 91  1  0  0  0  0
  3 36  2  0  0  0  0
  4 37  2  0  0  0  0
  5 40  1  0  0  0  0
  5 43  1  0  0  0  0
  6 41  1  0  0  0  0
  6 96  1  0  0  0  0
  7 42  1  0  0  0  0
  7 99  1  0  0  0  0
  8 44  1  0  0  0  0
  8100  1  0  0  0  0
  9 45  1  0  0  0  0
  9101  1  0  0  0  0
 10 11  1  6  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  6  0  0  0
 11 20  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  6  0  0  0
 12 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 10  1  6  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  2  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 27  1  1  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  1  0  0  0
 19 31  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 29  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 23 37  1  6  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 33  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 34  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
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 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 41  1  6  0  0  0
 40 90  1  0  0  0  0
 41 42  1  6  0  0  0
 41 92  1  0  0  0  0
 42 44  1  6  0  0  0
 42 93  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  6  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
14020482

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAijSiAAAAAAgAAAACAEAAAgREBYAAQAiQAAFoAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
9-formyl-2,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-9-methanoyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43)

>  <PUBCHEM_IUPAC_INCHIKEY>
CJJIRCAOHRWQEM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
632.39243336

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H56O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
632.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

>  <PUBCHEM_CACTVS_TPSA>
154

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.39243336

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
14

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
27  1  3
40  1  3
10  24  3
11  20  3
12  28  3
13  30  3
14  17  3
18  35  3
19  31  3
23  37  3
43  45  3
41  6  3
42  7  3
44  8  3

$$$$
