Mrv0541 02241212312D          

 25 28  0  0  0  0            999 V2000
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    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3706

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1CC(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
CVJVDRZXGYXIET-UHFFFAOYSA-N

> <FORMULA>
C19H26O6

> <MOLECULAR_WEIGHT>
350.4061

> <EXACT_MASS>
350.172938564

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56054010397443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.067294286333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921548317000227

> <JCHEM_POLAR_SURFACE_AREA>
74.36000000000001

> <JCHEM_REFRACTIVITY>
88.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3706

> <NAME>
Diacetylverrucarol

> <CAS>
2198-94-9

> <SYNONYMS>
4,15-Diacetylverrucarol; Trichothec-9-ene-4,15-diol, 12,13-epoxy-, diacetate

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

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