Mrv0541 02251208062D          

 32 33  0  0  1  0            999 V2000
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   12.7512  -12.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1637  -11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887  -11.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262  -12.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137  -13.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887  -13.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762  -13.9718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4512  -13.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887  -14.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762  -15.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887  -16.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4512  -16.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887  -17.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137  -17.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262  -18.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512  -18.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4656  -17.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801  -17.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946  -17.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946  -16.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091  -17.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4656  -18.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040948

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1

> <INCHI_KEY>
URYLCCKXLNXSRS-XIRVVSDESA-N

> <FORMULA>
C29H50O3

> <MOLECULAR_WEIGHT>
446.7055

> <EXACT_MASS>
446.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32392379126493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
9.148992373333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.418322874869105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802178125614303

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7406898159721043

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
137.22579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
13'-Hydroxy-alpha-tocopherol

$$$$