Mrv0541 02241201492D          

 27 30  0  0  1  0            999 V2000
   13.2263   -6.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490  -11.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0359   -9.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0359  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8205   -8.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3214  -10.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6070  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3214   -8.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8205  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3054   -9.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6070   -9.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8924  -10.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0755   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804   -8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3214  -11.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924  -11.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5234   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924   -9.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6070  -11.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635  -10.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780  -11.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635  -11.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8824   -8.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924   -8.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5853   -6.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  1  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 11 26  1  1  0  0  0
 13 25  2  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011651

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CCC2C(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,18-,20?,21-,22-/m0/s1

> <INCHI_KEY>
VUDYWBBYQWVFAG-GKLBWGGBSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.026865680958224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.732068049666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.809293639815714

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.211565552240728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2595000253440679

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
100.64189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011651

> <GENERIC_NAME>
11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid

$$$$