Mrv1718006191812222D          

 29 28  0  0  0  0            999 V2000
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   -3.2177   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11220

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

> <INCHI_KEY>
CNNRPFQICPFDPO-UHFFFAOYSA-N

> <FORMULA>
C28H58O

> <MOLECULAR_WEIGHT>
410.7595

> <EXACT_MASS>
410.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.171138252476204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosan-1-ol

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
11.474969905999998

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11220

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Octacosanol

> <SYNONYMS>
1-Octacosanol; cluytyl alcohol; montanyl alcohol; n-octacosanol; Octacosanol; Octacosyl alcohol

> <PRODUCTS>
Ginsamin Power

$$$$