Mrv1652306031606412D          

 30 33  0  0  0  0            999 V2000
    6.8459    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    3.8326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9969    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  2  0  0  0  0
 29 16  2  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043204

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CC(CCl)C4(C)C3CCC12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3

> <INCHI_KEY>
MFEGXCLQSLHLPH-UHFFFAOYSA-N

> <FORMULA>
C24H30Cl2O4

> <MOLECULAR_WEIGHT>
453.4

> <EXACT_MASS>
452.1521148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.83323159477553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.000032195999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.093313995122926

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.80534446514968

> <JCHEM_PKA_STRONGEST_BASIC>
-5.532094095577486

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
118.54089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
17-Acetoxy-6-chloro-1 alpha-chloromethyl-4,6-pregnadiene-3,20-dione

> <CAS>
17183-98-1

$$$$