Mrv0541 02241212482D          

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    7.0789    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3751

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=O)OC(C=CC=CC=CC2OC3(C)C(OC(C)(C3OC(C)=O)C2O)C(C)O)=C1C

> <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

> <INCHI_KEY>
UKPVUEBWITXZRF-UHFFFAOYSA-N

> <FORMULA>
C25H32O9

> <MOLECULAR_WEIGHT>
476.5162

> <EXACT_MASS>
476.204632622

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54637515428587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-(1-hydroxyethyl)-3-[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>
14.421674973618348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898585052767586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05785121089147

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
126.94109999999996

> <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-[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

$$$$