107722
  -OEChem-04292400342D

 75 78  0     1  0  0  0  0  0999 V2000
    7.9506   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -1.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -3.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    2.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  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
 14 22  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
 15 45  1  0  0  0  0
 15 46  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 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  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  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OYXZMSRRJOYLLO-RVOWOUOISA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
402.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

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

> <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>
13  1  6
14  24  6
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
