Mrv0541 02241201492D          

 27 30  0  0  1  0            999 V2000
   14.3993   -2.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220   -7.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2088   -5.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2088   -5.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -6.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798   -5.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934   -6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4783   -5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798   -5.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0654   -6.3550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2484   -4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532   -4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -7.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -7.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509   -5.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6963   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9513   -2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   -6.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   -7.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0553   -3.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -4.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7583   -2.5087    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  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011652

> <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/C22H32O5/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/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,17?,18-,20?,21-,22-/m0/s1

> <INCHI_KEY>
MSUMOHDXPKCNSB-ZUNXIJJCSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65950793047337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.9905268919999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.955646731416252

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.369656362907828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2840874211345702

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
101.36129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011652

> <GENERIC_NAME>
11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid

$$$$