Mrv0541 02241212162D          

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    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3683

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CCCC1CCC(=O)O1)C\C=C\C1C(O)C(=C)C(C)C2C(CC3=CC=CC=C3)NC(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+

> <INCHI_KEY>
VJQJWFGRYRQFRH-RIYZIHGNSA-N

> <FORMULA>
C29H39NO5

> <MOLECULAR_WEIGHT>
481.6237

> <EXACT_MASS>
481.282823363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72479254154112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,7a-dihydroxy-4-methyl-7-[(1E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-octahydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.695292560333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.149540337841433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189957461721475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15045879145456

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
135.4777

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,7a-dihydroxy-4-methyl-7-[(1E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-hexahydroisoindol-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3683

> <NAME>
Dihydrocytochalasin B gamma-lactone

> <CAS>
14110-71-5

> <SYNONYMS>
Octahydro-6,7a-dihydroxy-4-methyl-7-[4-methyl-7-(tetrahydro-5-oxo-2-furyl)-1-heptenyl]-3-(phenylmethyl)-1H-isoindol-1-one

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Synthetic Compound

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