Mrv0541 02241220062D          

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M  END
> <DATABASE_ID>
CHEM029276

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1

> <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/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

> <INCHI_KEY>
WFSYATBEJTUDQA-WISUYLHISA-N

> <FORMULA>
C30H39NO5

> <MOLECULAR_WEIGHT>
493.6344

> <EXACT_MASS>
493.282823363

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05341401547679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2690575139999987

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448961796270929

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.916494363588797

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5273856629872945

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
141.76360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cytochalasin Npho

> <CAS>
108050-28-8

$$$$