Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
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    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3682

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO5/c1-17-9-7-13-21(30)16-24(31)34-28-22(14-8-10-17)26(32)19(3)18(2)25(28)23(29-27(28)33)15-20-11-5-4-6-12-20/h4-6,8,11-12,14,17-18,21-23,25-26,30,32H,3,7,9-10,13,15-16H2,1-2H3,(H,29,33)/b14-8+

> <INCHI_KEY>
ZFGBJIDXDYHNLX-RIYZIHGNSA-N

> <FORMULA>
C28H37NO5

> <MOLECULAR_WEIGHT>
467.5971

> <EXACT_MASS>
467.267173299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64397697253264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-4,12-dihydroxy-8,14-dimethyl-13-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,14aH,15H,16H,17H,17bH-oxacyclotrideca[3,2-e]isoindole-2,17-dione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.4066313553333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18911652515187

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10789577203273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987798556994488

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
130.72269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-4,12-dihydroxy-8,14-dimethyl-13-methylidene-3H,4H,5H,6H,7H,8H,9H,12H,14H,14aH,15H,16H,17bH-oxacyclotrideca[3,2-e]isoindole-2,17-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3682

> <NAME>
Dihydrocytochalasin B

> <CAS>
39156-67-7

> <SYNONYMS>
(11Z)-16-Benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylene-4,5,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(3H)-dione; (Z)-(2,4-dimethyl-3,5-dioxo-1,2,4-triazinan-6-ylidene)-(2-phenylethyl)azanium; 7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa(14)cytochalasa-6(12),13(E)-diene-1,23-dione

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

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