Mrv1652305171817152D          

 34 38  0  0  0  0            999 V2000
   -1.6235    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9090    0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1946   -0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5199    0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2344    1.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    1.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7336    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 10  1  0  0  0  0
 12  4  1  0  0  0  0
  4  5  1  0  0  0  0
 17  5  1  0  0  0  0
 17 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15  7  1  0  0  0  0
  6  7  1  0  0  0  0
 20  6  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 19 14  1  6  0  0  0
 20 13  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 24 23  1  1  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016800

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

> <INCHI_KEY>
UBWXUGDQUBIEIZ-QNTYDACNSA-N

> <FORMULA>
C27H34O3

> <MOLECULAR_WEIGHT>
406.5571

> <EXACT_MASS>
406.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.83030331681349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.785410072666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278885236855498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726056718914043

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
118.42909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nandrolone phenpropionate

> <CAS>
62-90-8

> <SYNONYMS>
Nandrolone phenylpropionat

$$$$