Mrv1652306031606362D          

 29 33  0  0  0  0            999 V2000
    7.9393    2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    4.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    1.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    5.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    3.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043114

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C(=O)OC1CCC2(C)C3CCC4(C)C(C5CC5C4=O)C3C(O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-23(2,3)22(28)29-14-6-8-24(4)13(10-14)11-18(26)19-17(24)7-9-25(5)20(19)15-12-16(15)21(25)27/h11,14-20,26H,6-10,12H2,1-5H3

> <INCHI_KEY>
MLROWSBVFNKEEF-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25136777692072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadec-16-en-14-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.371220362999999

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.308592656076225

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9142211945151607

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
111.67119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxy-7,11-dimethyl-6-oxopentacyclo[8.8.0.0^{2,7}.0^{3,5}.0^{11,16}]octadec-16-en-14-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'H-Cycloprop[15,16]androsta-5,15-dien-17-one, 3-(2,2-dimethyl-1-oxopropoxy)-15,16-dihydro-7-hydroxy-, (3ß,7ß,15a,16a)-

> <CAS>
82543-09-7

$$$$