Mrv0541 05061311122D          

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   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032863

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3

> <INCHI_KEY>
YICMKZPWMNXNFS-UHFFFAOYSA-N

> <FORMULA>
C33H66O2

> <MOLECULAR_WEIGHT>
494.8759

> <EXACT_MASS>
494.506281356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.2802060387099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-hydroxytritriacontan-16-one

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
12.724463055333334

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.19688817718017

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041232406233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646980796618

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
155.79210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxytritriacontan-16-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
18-Hydroxy-16-tritriacontanone

> <CAS>
97191-42-9

$$$$