Mrv0541 02241212312D          

 35 39  0  0  0  0            999 V2000
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    6.4466   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8317   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -2.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1750   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -1.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3722

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)=CC(=O)OCC2(CC1)C4(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3

> <INCHI_KEY>
GXCGYHWSYNQVHU-UHFFFAOYSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.5382

> <EXACT_MASS>
484.209718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.22352922331061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.535591788999999

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.476469394705845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9205846388510976

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000001

> <JCHEM_REFRACTIVITY>
127.92519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3722

> <NAME>
Verrucarin J

> <CAS>
4643-58-7

> <SYNONYMS>
2',3'-Didehydro-2'-deoxyverrucarin A; Muconomycin B; Verrucarin j; Verrucarin J, stereoisomer

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

$$$$