Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
    8.8861   -8.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -8.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -7.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -5.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -6.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -7.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2911   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200   -7.6081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5766   -8.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7200   -6.7831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5046   -6.5282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4332   -9.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177   -5.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
 24  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  1  0  0  0
 19  3  1  1  0  0  0
 20  2  1  6  0  0  0
 21  1  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036013

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h13,16-18,23H,4-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
FGPGANCDNDLUST-CEGNMAFCSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66754327017537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-ethyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.168522361000001

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086736175989785

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26908393686561494

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.59199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyltestosterone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyltestosterone

> <CAS>
1235-97-8

$$$$