Mrv0541 02231218292D          

 28 31  0  0  1  0            999 V2000
    8.8602   -4.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -6.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2088   -5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -8.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739   -8.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -6.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4815   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -7.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -8.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -5.3067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1453   -8.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -8.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927   -7.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163   -7.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -7.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303   -5.8937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2921   -4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641   -7.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3351   -6.3224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9931   -8.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496   -5.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8301   -4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 23  2  1  1  0  0  0
 24  3  1  1  0  0  0
  4 14  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
  7  8  1  0  0  0  0
 19  8  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  6  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000385

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CCC(O)=O)C1CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17?,18?,19?,20?,21+,23+,24-/m1/s1

> <INCHI_KEY>
DJVAMCYXFUWMLS-RVOJYKBWSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.5244

> <EXACT_MASS>
386.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63938568500029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(2R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.5910040636666665

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.93748577624332

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6706144451678595

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34612030596180665

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
110.11199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12a-hydroxy-3-oxocholadienate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000385

> <GENERIC_NAME>
12a-Hydroxy-3-oxocholadienic acid

> <SYNONYMS>
12a-Hydroxy-3-oxo-4,6-choladien-24-oate; 12a-Hydroxy-3-oxo-4,6-choladien-24-oic acid; 12a-hydroxy-3-oxo-Chola-4,6-dienate; 12a-hydroxy-3-oxo-Chola-4,6-dienic acid; 12a-Hydroxy-3-oxochola-4,6-dienate; 12a-Hydroxy-3-oxochola-4,6-dienic acid; 12a-Hydroxy-3-oxocholadienate; 12a-Hydroxy-3-oxocholadienic acid

$$$$