Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
   22.4765   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4765   -9.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1910   -9.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9055   -9.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9055   -8.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1910   -8.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   -9.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344   -9.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344   -8.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6199   -8.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0489   -8.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0489   -7.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3344   -7.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   -7.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8336   -8.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3185   -7.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8336   -7.2057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7620   -9.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1352   -6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0885   -6.4210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6199   -9.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9055   -7.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3344   -7.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1352   -9.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8955   -6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1504   -5.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9574   -5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2124   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0193   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6603   -3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5963   -7.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5365   -5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9112  -10.1200    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
  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
  2 18  1  1  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
  4 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012122

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QYIXCDOBOSTCEI-QCYZZNICSA-N

> <FORMULA>
C27H48O

> <MOLECULAR_WEIGHT>
388.6694

> <EXACT_MASS>
388.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.26819437049295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.518468512000003

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
119.76649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012122

> <GENERIC_NAME>
Cholestanol

$$$$