146159049
  -OEChem-04292400372D

 82 86  0     1  0  0  0  0  0999 V2000
   11.1246    3.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -3.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9891   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -0.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4106    1.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5167    0.9487    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3167    0.9695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6507   -0.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4106   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    1.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -1.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2605    2.5897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8588   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -2.1206    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2935   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2759   -1.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    3.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -1.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6507    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9121    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2190    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5579    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -3.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -2.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222    3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107   -3.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9928   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9843   -3.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 73  1  0  0  0  0
  2 23  1  0  0  0  0
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  9 24  1  1  0  0  0
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 20 51  1  0  0  0  0
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 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
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 31 70  1  0  0  0  0
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 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
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 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146159049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
921

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAADAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIEAIAAQAAQAAFwAAIgAOAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,6aR,6bS,8aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,6aR,6bS,8aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-4,8<I>a</I>-bis(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,14<I>a</I>-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_NAME>
(4R,6aR,6bS,8aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,6aR,6bS,8aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,6aR,6bS,8aS,14bS)-4,6a,6b,11,11,14b-hexamethyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21?,22?,23?,24?,26-,27-,28+,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QGNVMEXLLPGQEV-IGHGCJHHSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
472.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC([C@@](C1CC[C@@]3(C2C=CC4=C5CC(CC[C@@]5(C(C[C@]43C)O)CO)(C)C)C)(C)CO)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.35526001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
17  1  3
11  27  6
16  32  6
23  2  3
5  18  6
6  22  6
7  19  3
8  12  3
9  24  5

$$$$
