14845298
  -OEChem-04292400332D

 80 83  0     1  0  0  0  0  0999 V2000
    2.5357   -3.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.6143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3433   -3.2056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3599   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    2.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9672   -4.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3492    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 71  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
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  5  9  2  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  1  0  0  0
  7 10  1  0  0  0  0
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  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 38  1  6  0  0  0
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 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  6  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  6  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14845298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>,5<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-4,10,13,14-tetramethyl-17-[(2<I>R</I>)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h19-23,26,30H,8-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IXVNEXDHXGHWLS-PMIIOQGLSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
414.386166214

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCCC(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.386166214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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
11  38  6
14  24  6
18  25  6
2  16  5
3  17  6
4  31  6
6  20  5

$$$$
