Mrv0541 02231218342D          

 35 38  0  0  1  0            999 V2000
   12.4622   -9.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4622   -9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1767   -8.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1767  -10.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911   -9.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6057  -10.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201   -9.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3201   -9.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0346   -8.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8191   -8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3040   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8191   -7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0742   -6.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4908   -6.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7043   -5.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5012   -5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7147   -4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5116   -4.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9178   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8810   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0346   -7.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0346   -7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201   -7.4306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6057   -7.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6057   -8.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8911   -9.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8911   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478  -10.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0346  -10.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201   -6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9282   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -10.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6057   -9.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3201   -8.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0346   -9.4931    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  0  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
 17 31  1  0  0  0  0
  5 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>
FDB022088

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(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/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17-,18-,19?,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
NTIXPPFPXLYJCT-SUGKMTRFSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.420560762635176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5077779629999988

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768466611097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12586972084882098

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.71060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022088

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

$$$$