5354503
  -OEChem-04282423552D

 85 88  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1251   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3931   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.3027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7142    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497    2.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9603    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9388    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2960    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7451    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9743    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571    1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1530    3.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912    0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5488    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5455    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8110    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8310    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4239    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9027    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 29  1  0  0  0  0
  2 29  2  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 34  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  1  0  0  0
  6  9  1  0  0  0  0
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  6 36  1  6  0  0  0
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  7 14  1  0  0  0  0
  7 37  1  6  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  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
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 11 43  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 23  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 25  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
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 25  1  6  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 70  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 71  1  0  0  0  0
 28 32  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 33  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-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-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-yl] ester

> <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>,5<I>R</I>)-5-ethyl-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-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-yl] acetate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-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-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PBWOIPCULUXTNY-LBKBYZTLSA-N

> <PUBCHEM_XLOGP3_AA>
9.9

> <PUBCHEM_EXACT_MASS>
456.396730897

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)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=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.396730897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
26  25  6
3  15  5
4  34  6
5  35  5
6  36  6
7  37  6
9  19  5

$$$$
