123976
  -OEChem-05302104202D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7425    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9329   -1.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6643    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4124   -2.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6880   -3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3088    0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -4.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    3.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 28  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>R</I>,6<I>R</I>)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYHRJWMENCALJY-YSQMORBQSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
402.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349780706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
23  1  5
14  24  6
27  29  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
