Mrv0541 02241212312D          

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   10.0268   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5285   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3711

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1OCCC(C)=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3

> <INCHI_KEY>
KEEQQEKLEZRLDS-UHFFFAOYSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.6072

> <EXACT_MASS>
514.256668192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6410077748986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17'-(1-hydroxyethyl)-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',22'-dione

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.2654564479999983

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59855647574096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4514317955785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000001

> <JCHEM_REFRACTIVITY>
138.42120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17'-(1-hydroxyethyl)-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',22'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3711

> <NAME>
Roridin E

> <CAS>
16891-85-3

> <SYNONYMS>
Roridin e; Roridine E

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

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