5b-Cholestane-3a,7a,12a,24,25-pentol.mol
  Mrv1652305231918092D          

 35 38  0  0  0  0            999 V2000
   -2.7773   -2.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7773   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -2.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0806   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7951   -1.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5797   -1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8346    0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3154    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7951    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6339   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3484   -2.0602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3484   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -2.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -2.4727    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  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  1  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 17 28  1  0  0  0  0
 16 29  1  0  0  0  0
 23 30  1  6  0  0  0
  7 31  1  6  0  0  0
  1 32  1  6  0  0  0
 25 33  1  6  0  0  0
  8 34  1  1  0  0  0
  9 35  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000556

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20+,21-,22?,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
NHPWQASMMFUHIZ-OOOZRTEJSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.016796543418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.4328743559999992

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111730088558

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642772256644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943471521408192

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.0721

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000556

> <GENERIC_NAME>
5b-Cholestane-3a,7a,12a,24,25-pentol

> <SYNONYMS>
3a,7a,12a,24,25-Pentahydroxycoprostane; 3alpha,7alpha,12alpha,24R,25-pentahydroxy-5beta-cholestane; 5b-Cholestane-3a,7a,12a,24,25-pentol; 5beta-cholestane-3alpha,7alpha,12alpha,24R,25-pentol

$$$$