Mrv0541 02241212132D          

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    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3680

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C\C2OC(C)=O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+

> <INCHI_KEY>
NAEWXXDGBKTIMN-BBXOWAOSSA-N

> <FORMULA>
C30H39NO5

> <MOLECULAR_WEIGHT>
493.6344

> <EXACT_MASS>
493.282823363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.766007233689244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3706490089999996

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.458515862324262

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.927667781508635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728177062485397

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
140.95770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-2H,3H,4H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3680

> <NAME>
Cytochalasin H

> <CAS>
53760-19-3

> <SYNONYMS>
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

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

$$$$