5a-cholestane-3a,7a,12a,23,25-pentol.mol
  Mrv1652305231918112D          

 36 39  0  0  0  0            999 V2000
   -3.4443   -2.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4443   -1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -2.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3009   -2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -2.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5864   -1.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1280   -1.1854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9127   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1676    0.6792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9824    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -0.3604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1280    0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3009   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.1854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0154   -1.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0154   -0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -2.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -2.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    3.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -3.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -2.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -0.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -2.0104    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
  1 28  1  6  0  0  0
  7 29  1  6  0  0  0
 23 30  1  6  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
  5 33  1  6  0  0  0
 25 34  1  6  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000558

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17+,18?,19+,20-,21-,22+,23-,24-,26-,27+/m0/s1

> <INCHI_KEY>
OXSBBBPDYVCAKC-KHMINMIBSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69315423673875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.048265429999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063029834372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929131741707618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943482452902014

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-14-[(2S)-4,6-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>
BMDB0000558

> <GENERIC_NAME>
5a-Cholestane-3a,7a,12a,23,25-pentol

> <SYNONYMS>
(3a,5a,7a,12a,23S)-Cholestane-3,7,12,23,25-pentol; 5a-cholestane-3a,7a,12a,23,25-pentol

$$$$