6857534
  -OEChem-04262402372D

 75 78  0     1  0  0  0  0  0999 V2000
    6.5251   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4714   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -3.1559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4714   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0000   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3389    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2606    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2708   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7864   -3.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  6  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  1  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  6  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 16 50  1  0  0  0  0
 17 20  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>S</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]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIIAYQZJNBULGD-LDHZKLTISA-N

> <PUBCHEM_XLOGP3_AA>
11.1

> <PUBCHEM_EXACT_MASS>
372.375601531

> <PUBCHEM_MOLECULAR_FORMULA>
C27H48

> <PUBCHEM_MOLECULAR_WEIGHT>
372.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)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]2CCC4[C@@]3(CCCC4)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.375601531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  15  5
16  22  6
2  28  6
3  29  5
4  30  6
5  18  5
6  31  6
9  17  3

$$$$