Mrv0541 02231219322D          

 32 35  0  0  1  0            999 V2000
   25.4463  -15.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5925  -10.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8871  -11.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -14.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4283  -13.3819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7139  -14.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9994  -14.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2486  -14.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2090  -13.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7139  -12.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2420  -15.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9994  -13.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2090  -14.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7271  -15.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6905  -13.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9862  -15.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4839  -14.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4653  -12.3463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4702  -15.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2550  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7020  -14.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6950  -15.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2726  -12.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9143  -11.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5289  -11.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3362  -11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -14.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2880  -14.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5710  -13.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611  -13.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2445  -16.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002492

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
JVMCMMXFADJQKU-MMSVWBHPSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32274513880917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.100024050666667

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945249665332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6066783828608372

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.60429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a-hydroxy-5b-cholanate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002492

> <GENERIC_NAME>
7a-Hydroxy-5b-cholanic acid

> <SYNONYMS>
7a-hydroxy-5b-cholan-24-oate; 7a-hydroxy-5b-cholan-24-oic acid; 7a-hydroxy-5b-cholanate; 7a-hydroxy-5b-cholanic acid; 7a-hydroxy-5b-cholanoate; 7a-hydroxy-5b-cholanoic acid

$$$$