Mrv0541 02231219382D          

 42 41  0  0  0  0            999 V2000
    1.4725   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0463   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1898   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6187   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3332   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0476   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3332   -8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4766   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1911   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9056   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1911   -8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6200   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3345   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0490   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7635   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6365   -8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4780   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1925   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069   -9.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069   -9.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6214   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3345  -10.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4615   -9.8121    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 32  1  0  0  0  0
 42 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003071

> <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)CCC(O)C(C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O2/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/h11-12,14-16,18-21,23-28,39,41-42H,13,17,22,29-31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,34-20+,35-21+,36-25+,37-26+,38-28+

> <INCHI_KEY>
SAQBOLDBFLXXPW-MRGSADCMSA-N

> <FORMULA>
C40H60O2

> <MOLECULAR_WEIGHT>
572.9032

> <EXACT_MASS>
572.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
75.28303197953825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
10.231268395333332

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13721357159509

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.7269743109329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2115662973002825

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
198.96000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003071

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

$$$$