Mrv0541 02231219332D          

 33 36  0  0  1  0            999 V2000
   15.9151  -11.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151  -12.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6296  -12.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3440  -12.5158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3440  -11.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6296  -11.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0585  -12.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7730  -12.5158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7730  -11.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0585  -11.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4875  -11.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4875  -10.4533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7730  -10.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0585  -10.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2721  -11.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7570  -10.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2721  -10.1984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5270   -9.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9750   -8.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3340   -9.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8860   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6930   -9.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2450  -10.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9479   -8.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3440  -10.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3440  -13.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7730  -10.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7730   -9.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0869  -10.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4875  -12.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0585  -12.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  5 25  1  1  0  0  0
  4 26  1  1  0  0  0
  9 27  1  1  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 17 30  1  6  0  0  0
 11 31  1  6  0  0  0
  8 32  1  6  0  0  0
 10 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM022845

> <DATABASE_NAME>
chemdb

> <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])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/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>
ZHCAAZIHTDCFJX-QLEQUTGBSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10888446064601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.869212983666668

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011784581372

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1879036357499263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.11979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isodeoxycholic acid

> <CAS>
566-17-6

$$$$