NMPC 212-2a, 3a, 19a, 23-tetrahydroxyurs-12-en-28-oic acid (258809)
 OpenBabel01112401383D

 84 88  0  0  1  0  0  0  0  0999 V2000
   12.2362   -2.5903   -3.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4793   -0.8078   -7.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212   -3.1197   -7.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9867   -3.9937   -7.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746   -5.3461    2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -4.9079    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290   -1.6152   -1.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5719   -1.2081   -2.6853 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8537   -2.1622   -3.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404   -1.3622   -0.0467 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3348   -1.7701   -4.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7770   -0.8927   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3643   -1.4785   -3.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8914   -2.3310   -5.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9515   -1.9414   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0335   -2.7514    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9196   -1.9421   -5.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -0.6915   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780   -2.0311    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -3.2248    1.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0631   -3.0023   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   -2.2094    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -2.1612   -6.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4467   -2.8099   -6.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5555   -3.6053   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -1.4723   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    0.1616    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -4.0096    0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5122   -3.3793    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3453   -3.8152   -6.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -3.6239    0.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1757   -1.5124   -6.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -3.2018    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -4.5543    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -5.0679   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -4.6919    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813   -0.2397   -3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -0.7205   -4.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084    0.1863   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496   -0.9774   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3747   -1.9136    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8840   -0.8849   -5.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    0.3671   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765   -0.6719   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961   -1.4739    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2926   -3.0271    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093   -2.9002   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -3.7827   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497   -3.4247   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -1.2430    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1687   -2.5875    3.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955   -2.6814   -7.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286   -3.7883   -5.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -3.6315   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -4.0742   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -4.2534   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -1.6235   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.4848    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    0.3980    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.8033   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -4.7482    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -4.3561    3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.6316    3.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774   -4.1431   -5.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -4.5400   -6.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -2.7604    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4395   -1.5294   -7.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1061   -0.4657   -5.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294   -1.9446   -5.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -3.7355    3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.1440    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651   -3.4075   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -4.7112   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -5.8645   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -5.6317   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.2066   -6.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -3.8983   -6.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -4.2394    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -5.1473   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -5.4931    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -3.3776   -7.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -4.9448    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
258809

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
963

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPI6PSPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<I>a</I>-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)

>  <PUBCHEM_IUPAC_INCHIKEY>
PRAUVHZJPXOEIF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
504.34508925

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H48O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
504.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
118

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.34508925

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

>  <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>
10  27  3
11  38  3
13  41  3
14  32  3
16  42  3
20  34  3
23  54  3
24  55  3
28  63  3
31  68  3
7  21  3
8  37  3
9  25  3

$$$$
