Mrv0541 02231219322D          

 33 36  0  0  1  0            999 V2000
   20.7397  -12.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4721  -16.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6183  -10.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9129  -12.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4541  -13.7144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4541  -14.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7397  -14.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0252  -14.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2744  -14.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2348  -13.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7397  -13.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0252  -13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2678  -15.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2348  -14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7529  -15.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7163  -14.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120  -16.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097  -14.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4541  -12.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4911  -12.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4960  -16.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2808  -14.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7278  -14.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7208  -15.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2984  -12.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9401  -12.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5547  -11.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3620  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240  -15.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3138  -15.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5968  -14.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8869  -13.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2703  -16.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  6  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  1  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 31  1  6  0  0  0
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  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
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 10 20  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035445

> <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-CIKBIKKZSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.288369242456845

> <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,16R)-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>
77.75999999999999

> <JCHEM_REFRACTIVITY>
109.11979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a,12b-dihydroxy-5b-cholanate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7a,12b-Dihydroxy-5b-cholan-24-oic acid

> <CAS>
84413-82-1

$$$$