Mrv0541 02241212312D          

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M  END
> <DATABASE_ID>
T3D3721

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC5(C)OC5C(=O)OCC2(CC1)C4(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3

> <INCHI_KEY>
WUZWNHCQLPXCLS-UHFFFAOYSA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.5376

> <EXACT_MASS>
500.204632622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57276559306605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.4845904013333326

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.769340059767367

> <JCHEM_POLAR_SURFACE_AREA>
113.19

> <JCHEM_REFRACTIVITY>
126.48809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3721

> <NAME>
Verrucarin B

> <CAS>
2290-11-1

> <SYNONYMS>
Verrucarin b

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

$$$$