Mrv0541 05061305402D          

 37 37  0  0  0  0            999 V2000
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 29  2  1  0  0  0  0
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 35 32  1  0  0  0  0
 36 34  2  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025035

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3

> <INCHI_KEY>
JYPKFERLDBSINL-UHFFFAOYSA-N

> <FORMULA>
C34H66O3

> <MOLECULAR_WEIGHT>
522.886

> <EXACT_MASS>
522.501195978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.82047536365491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
11.604410106333333

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17661743448626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721547534155709

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
159.54760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one

> <CAS>
60797-23-1

$$$$