3a,7a-Dihydroxy-cholanoic acid.mol
  Mrv0541 02231218292D          

 31 34  0  0  0  0            999 V2000
   -2.4539   -2.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -2.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4040   -1.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -1.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.4776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    2.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.1276    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  1  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
  7 27  1  6  0  0  0
  1 28  1  6  0  0  0
 22 29  1  6  0  0  0
  8 30  1  1  0  0  0
  9 31  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000384

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
RUDATBOHQWOJDD-BYRKYSOESA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56906570373209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,7a-dihydroxycholanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000384

> <GENERIC_NAME>
3a,7a-Dihydroxycholanoic acid

> <SYNONYMS>
(3a,7a)-3,7-dihydroxy-Cholan-24-oate; (3a,7a)-3,7-dihydroxy-Cholan-24-oic acid; 3a,7a-Dihydroxy-cholanoate; 3a,7a-Dihydroxy-cholanoic acid; 3a,7a-Dihydroxycholanoate; 3a,7a-Dihydroxycholanoic acid

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