Mrv0541 05061305182D          

 30 31  0  0  0  0            999 V2000
    5.6266   -5.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486   -7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -9.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -6.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -6.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -9.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   -7.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674   -8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211   -9.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -4.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 15  1  1  0  0  0  0
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 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
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 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024523

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3/b9-8+,12-10-,13-11-,15-14+

> <INCHI_KEY>
WQOZGNFAVRFSGE-ULPXYLRASA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.327013947641895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3,5-dimethyl-2H-pyran-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
2.854561906

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027781536676851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
122.36989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3,5-dimethylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citreoviridin D

> <CAS>
74145-79-2

$$$$