Mrv0541 02231219352D          

 42 41  0  0  0  0            999 V2000
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   12.2263   -6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6553   -8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3697   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3697  -10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3697  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0842  -12.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -12.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -13.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5132  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2276  -13.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2276  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9422  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6566  -13.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3711  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6566  -12.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0855  -10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0855  -10.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000  -11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8000   -8.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5145   -8.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0855   -8.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289   -7.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3395   -5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9269   -9.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
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  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
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 30 28  1  0  0  0  0
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 41 39  1  0  0  0  0
 42 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002746

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(O)C(C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11-,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+

> <INCHI_KEY>
BMVRDJXDSMPZGO-POVXXGCKSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0602755319417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
10.025254198666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.954433501881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.467540133550418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403162614522314

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
199.92260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,8,10,12,14,16,18,20,22,24,26,30-dodecaene-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002746

> <GENERIC_NAME>
cis-5,6-Dihydro-5,6-dihydroxy-carotene

$$$$