Mrv1652306031607292D          

 34 38  0  0  0  0            999 V2000
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26 12  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 22  2  0  0  0  0
 32 27  2  0  0  0  0
 33 28  2  0  0  0  0
 34 19  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043969

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3

> <INCHI_KEY>
WPQKMAWYKDSBAX-UHFFFAOYSA-N

> <FORMULA>
C30H38O4

> <MOLECULAR_WEIGHT>
462.63

> <EXACT_MASS>
462.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.47373419192261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.051390249666668

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.093098147472833

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.18447280159195

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814630237172056

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
132.88189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Desoxycortone 21-(3-phenylpropionate)

> <CAS>
14007-50-2

$$$$