Mrv1652306031609182D          

 27 31  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 17  2  0  0  0  0
 26 21  1  0  0  0  0
 27 18  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045456

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C33OC3CC2(C)C1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3

> <INCHI_KEY>
GBDXNHBVYAMODG-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93845249594824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.9521814780000004

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.896337235393322

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.450934486602765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673575547

> <JCHEM_POLAR_SURFACE_AREA>
87.13

> <JCHEM_REFRACTIVITY>
100.67489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
9β,11β-epoxy-17,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione

> <CAS>
24916-90-3

$$$$