7a,12a-Dihydroxy-3-oxo-4-cholenoic acid.mol
  Mrv0541 02231218322D          

 32 35  0  0  0  0            999 V2000
   -2.5040   -2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -2.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3539   -1.6751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0684   -1.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8530   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1079    0.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5888    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0684    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3606   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750   -1.6751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    2.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    1.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -2.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -2.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  1 27  2  0  0  0  0
 20 28  1  6  0  0  0
  7 29  1  6  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000447

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
ZZUMXQCSMJCDDC-DFQOQHGMSA-N

> <FORMULA>
C24H36O5

> <MOLECULAR_WEIGHT>
404.5396

> <EXACT_MASS>
404.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.67251982157674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.6441609233333345

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.137674241562625

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011880124207

> <JCHEM_PKA_STRONGEST_BASIC>
-0.182516353258798

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.58789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000447

> <GENERIC_NAME>
7a,12a-Dihydroxy-3-oxo-4-cholenoic acid

> <SYNONYMS>
7a,12a-Dihydroxy-3-oxo-4-cholenoate; 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid; 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oate; 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oic acid

$$$$