NMPC 1214-Lucyoside N (78407206)
 OpenBabel01112406103D

104109  0  0  1  0  0  0  0  0999 V2000
    4.2894    8.1561   -4.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   10.2526   -5.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.6400    0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    5.4501   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    4.0924   -1.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    7.9797   -3.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    5.1554   -3.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    4.5753   -5.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895    5.9241   -5.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   10.2603   -4.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    7.8184   -0.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4268    6.8931   -1.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4181    7.1165   -2.8382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1015    6.9487    0.9709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5737    8.6887   -3.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3932    9.0676   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    9.1287   -3.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    9.5302   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    5.3460    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    4.1418    1.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1027    5.4609   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    6.0889   -3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    7.0635    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    4.7066    0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    8.7737   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    7.9212   -3.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5256    6.0519    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    6.7163   -3.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    6.6755   -4.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    4.8431    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    7.7447    2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    3.1238    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    3.8416    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    2.0142    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    9.3262   -5.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   10.5684   -3.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.3933    0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2478    4.7285   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.5315    2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    2.0501    3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    7.3502   -3.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3847    5.8786   -3.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6697    5.9265   -5.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9765    8.0688   -4.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9871    6.6933   -5.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1686    9.1474   -5.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    7.2810   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    8.9284   -3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    8.8434    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    9.9529    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   10.5937   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    9.4888   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    3.3622    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    5.3956   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    4.7599   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    5.2264   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    5.6592   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    8.0541    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    6.9310   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    9.4330    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    8.3817   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    9.4660   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    7.6745   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    6.0134    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    6.3770    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.8440   -4.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    5.6688   -3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    7.3391   -3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    6.8278   -5.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    5.9271   -4.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    3.7731    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    7.0997    3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    8.4076    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    8.4103    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    2.5545    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    3.7215    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712    4.0632    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    4.0796    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    9.7252   -5.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    8.4381   -6.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   11.3325   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   10.8704   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   10.7427   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.2390    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -0.0487    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    0.0415    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.4059    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    1.8273    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    3.0198    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    1.3029    3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    7.4325   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    9.7353   -6.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.6608   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    5.9050   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    5.2826   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    6.4110   -5.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    8.4263   -4.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495    6.7981   -6.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535    4.8705   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045    9.4903   -6.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    8.7897   -5.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    4.0794   -5.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    5.6236   -4.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974    9.8692   -3.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 41  1  0  0  0  0
  2 35  1  0  0  0  0
  2 92  1  0  0  0  0
  3 37  1  0  0  0  0
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 10104  1  0  0  0  0
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 46100  1  0  0  0  0
 46101  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
78407206

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1240

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
7

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPK6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-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/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)

>  <PUBCHEM_IUPAC_INCHIKEY>
JAJHTUPNVRLALX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
650.40299804

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H58O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
650.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
177

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.40299804

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
46

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

>  <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>
26  1  3
41  1  3
11  25  3
12  21  3
13  28  3
14  31  3
15  18  3
17  36  3
20  32  3
24  38  3
37  3  3
44  46  3
42  7  3
43  8  3
45  9  3

$$$$
