Mrv1572004221605322D          

 35 38  0  0  1  0            999 V2000
    7.0832   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6764   -3.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9395   -4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4215   -4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2706   -6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637   -6.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922   -6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8852   -6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6145   -4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8076   -4.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0354   -3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3325   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2285   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256   -5.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5875   -4.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9116   -5.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1047   -5.8355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1666   -4.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7989   -5.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3700   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526   -5.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9735   -4.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3945   -4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700   -6.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -5.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7805   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6567   -6.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596   -5.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186   -5.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -6.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
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 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 26  3  1  6  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  6  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  2  0  0  0  0
 29 25  2  0  0  0  0
 24 30  1  6  0  0  0
 30 25  1  0  0  0  0
 19 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  1  0  0  0
 24 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019228

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)C=C(C)[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1

> <INCHI_KEY>
TXUICONDJPYNPY-FRXWOFFRSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.37899226643066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-14-yl heptanoate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.572378311333335

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727263037520565

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
121.16079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
primobolan depot

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methenolone enanthate

> <CAS>
303-42-4

$$$$