Mrv0541 02241212122D          

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    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3676

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)\C=C\C(O)CCCC(C)C\C=C\C2C(=O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26,31H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+

> <INCHI_KEY>
APAAWKRGRLFEPA-LFKALUBKSA-N

> <FORMULA>
C29H35NO5

> <MOLECULAR_WEIGHT>
477.5919

> <EXACT_MASS>
477.251523235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.21647102179948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-5-hydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,13,18-trione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.938248733999999

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.344842226202292

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.842779903605955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871612636273314

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
135.64239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-benzyl-5-hydroxy-9,15-dimethyl-14-methylidene-5H,6H,7H,8H,9H,10H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,13,18-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3676

> <NAME>
Cytochalasin A

> <CAS>
14110-64-6

> <SYNONYMS>
(3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione; 5,5-Didehydrophomin; 5-Dehydrophomin; 7(S)-Hydroxy-16(R)-methyl-10-phenyl-24-oxa(14)cytochalasa-6(12),13(E),21(E)-triene-1,20,23-trione; Dehydrophomin

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

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