69166285
  -OEChem-04282422572D

 80 84  0     1  0  0  0  0  0999 V2000
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    5.3307    0.8949    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
    6.1968   -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
    8.8228    0.9296    0.0000 C   0  0  1  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
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    6.1968    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0628    0.8949    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
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 14 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
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 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
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 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
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 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 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 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69166285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>R</I>)-10-hydroxy-1,2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-octamethyl-1,2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_NAME>
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-10-oxidanyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22-25,32H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,27-,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHBYXZSSQWLZHC-PGAMCGFJSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
440.365430770

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.365430770

> <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>
20  1  5
11  28  5
19  31  5
26  32  6
3  18  5
4  21  5
5  22  6
6  33  6
7  34  6
9  37  5

$$$$
