Untitled Document-6
  Mrv0541 02231219232D          

 36 39  0  0  0  0            999 V2000
   -3.4141   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6996   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -2.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9852   -1.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6996   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -2.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562   -1.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2707   -0.9426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1582   -0.9426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562    0.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2707   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    0.1373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1978    0.9220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0048    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    1.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -2.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -3.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.4176    0.0000 O   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
  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
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  6  0  0  0
 17 18  1  1  0  0  0
 12 26  1  1  0  0  0
 13 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
  9 30  1  1  0  0  0
  8 31  1  6  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  6  0  0  0
 28 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002163

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1

> <INCHI_KEY>
JIFNDZCDNLFAKC-YAODFNMUSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.6777

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.36725821382824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.4706323669999986

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.753264171493406

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.351728573109818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39637086431302937

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.06679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002163

> <GENERIC_NAME>
Trihydroxycoprostanoic acid

> <SYNONYMS>
(3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylate; (3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylic acid; (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylate; (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylic acid; 3,7,12-trihydroxycoprostanate; 3,7,12-trihydroxycoprostanic acid; 3alpha,7alpha,12alpha-Trihydroxycoprostanate; 3alpha,7alpha,12alpha-Trihydroxycoprostanic acid; 5-Thca; Trihydroxycoprostanoate; Trihydroxycoprostanoic acid; Tryhydroxycoprostanate; Tryhydroxycoprostanic acid

$$$$