92802
  -OEChem-06251316132D

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   11.4608    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2868   -1.1119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    0.9296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1968    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7977    2.0143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037   -2.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2945   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    2.5712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6726    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3848   -3.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 24  1  0  0  0  0
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 23 59  1  0  0  0  0
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 28 67  1  0  0  0  0
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 29 70  1  0  0  0  0
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 30 73  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
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 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
799

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-methylol-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUARCIYIVXVTAE-ZAPOICBTSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
442.381081

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.7168

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
21  1  5
10  37  5
12  28  5
20  31  5
26  32  6
3  18  5
4  33  6
5  22  5
6  23  6
7  34  6

$$$$
