Mrv1572004161622422D          

 40 42  0  0  0  0            999 V2000
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   -1.1448    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0220   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -4.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9669   -4.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM002719

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C(/[H])C1OC2(C)C(OC(C)(C2OC(C)=O)C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10-

> <INCHI_KEY>
UKPVUEBWITXZRF-CDIKDJIESA-N

> <FORMULA>
C25H32O9

> <MOLECULAR_WEIGHT>
476.522

> <EXACT_MASS>
476.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4989961884435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-(1-hydroxyethyl)-3-[(1Z,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
1.400258628333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.421674973618344

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898585052767586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05785121089147

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
126.94109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7-(1-hydroxyethyl)-3-[(1Z,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3751

> <NAME>
Aurovertin D

> <CAS>
65256-31-7

> <SYNONYMS>
3-O-Acetyl-1,4:2,6-dianhydro-1-(1-hydroxyethyl)-6-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-2,4-dimethylhexitol; 6-(6-(8-(acetyloxy)-4-hydroxy-7-(1-hydroxyethyl)-1,5-dimethyl-2,6-dioxabicyclo(3.2.1)oct-3-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-2H-Pyran-2-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$