241572
  -OEChem-04292400252D

 82 85  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2276    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9719    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  6  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  6  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 24  1  6  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 70  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 71  1  0  0  0  0
 27 30  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
241572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGJMUZUPVCAVPU-HRJGVYIJSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
416.401816278

> <PUBCHEM_MOLECULAR_FORMULA>
C29H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.401816278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
21  1  5
17  23  6
2  16  5
25  24  6
3  31  6
4  32  5
5  33  6
6  19  5
7  34  6
9  37  6

$$$$
