Mrv1652304202019412D          

 36 39  0  0  1  0            999 V2000
    5.1383   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -4.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8526   -3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -4.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2817   -3.6677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9961   -4.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9961   -4.9052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5672   -4.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2817   -2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -3.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -4.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   -3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106   -3.6677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7106   -2.8426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7106   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106   -4.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106   -5.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -5.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -5.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -1.7628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2097   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9242   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0676   -0.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0676   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7821   -1.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -2.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2097   -2.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  2 23  1  6  0  0  0
  2  4  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  9  1  0  0  0  0
 10  5  1  0  0  0  0
  6 14  1  1  0  0  0
  7  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  6  0  0  0
  8  7  1  0  0  0  0
 17  8  1  0  0  0  0
  8 16  1  1  0  0  0
  8  9  1  0  0  0  0
  9 22  1  6  0  0  0
 10 24  1  1  0  0  0
 11 21  1  0  0  0  0
 17 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  1  0  0  0
 35 26  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 33  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000359

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
ITZYGDKGRKKBSN-HKFUITGCSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.661

> <EXACT_MASS>
434.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20624287291586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.145429132000005

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.82892261028387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356619176938756

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
123.05029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000359

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

> <SYNONYMS>
3a,7a-Dihydroxy-5b-cholestan-26-oate; 3a,7a-Dihydroxy-5b-cholestan-26-oic acid; 3a,7a-Dihydroxy-5b-cholestanoate; 3a,7a-Dihydroxy-5b-cholestanoic acid; 3a,7a-Dihydroxycoprostanate; 3a,7a-Dihydroxycoprostanic acid; 3a,7a-Hydroxy-5b-cholestan-26-oate; 3a,7a-Hydroxy-5b-cholestan-26-oic acid; 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oate; 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-oic acid; 3alpha,7alpha-Dihydroxy-5beta-cholestanate; 3alpha,7alpha-dihydroxy-5beta-cholestanic acid; 3alpha,7alpha-Dihydroxy-5beta-cholestanoate; 3alpha,7alpha-dihydroxy-5beta-cholestanoic acid

$$$$