Mrv0541 02241212312D          

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M  END
> <DATABASE_ID>
T3D3710

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1OCCC2(C)OC2C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3

> <INCHI_KEY>
XZWOQFZHIMDODQ-UHFFFAOYSA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.6066

> <EXACT_MASS>
530.251582814

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07269183976007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18'-(1-hydroxyethyl)-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',23'-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2144550603333313

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.451761727891775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0385994202201374

> <JCHEM_POLAR_SURFACE_AREA>
116.35000000000001

> <JCHEM_REFRACTIVITY>
136.9841

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18'-(1-hydroxyethyl)-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',23'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3710

> <NAME>
Roridin D

> <CAS>
14682-29-2

> <SYNONYMS>
7'-Deoxo-2'-deoxy-2',3'-epoxy-7'-(1-hydroxyethyl)verrucarin A; Roridin-D

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

$$$$