Mrv0541 02231218342D          

 32 35  0  0  1  0            999 V2000
   13.0257   -8.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0257   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7401   -7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7401   -9.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4546   -8.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1692   -9.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8836   -8.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8836   -8.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5980   -7.6966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3826   -7.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8676   -7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3826   -6.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6376   -5.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0542   -5.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2677   -4.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0646   -4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4446   -5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980   -6.8716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5980   -6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8836   -6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -6.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -7.6966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4546   -8.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4546   -7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2782   -3.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6480   -4.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980   -9.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3112   -9.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4546   -9.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -8.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8836   -7.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980   -8.5215    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  0  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
  5 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>
BMDB0000514

> <DATABASE_NAME>
bmdb

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

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56906570374015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,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>
(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000514

> <GENERIC_NAME>
Allochenodeoxycholic acid

> <SYNONYMS>
3a,7a-dihydroxy-(5a)-cholan-24-oate; 3a,7a-dihydroxy-(5a)-cholan-24-oic acid; 3a,7a-Dihydroxy-5a-cholanate; 3a,7a-Dihydroxy-5a-cholanic acid; Allochenodeoxycholate; Allochenodeoxycholic acid

$$$$