Mrv0541 02241216362D          

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M  END
> <DATABASE_ID>
CHEM029277

> <DATABASE_NAME>
chemdb

> <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)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14-

> <INCHI_KEY>
AVASIWUXPVFFGK-WISUYLHISA-N

> <FORMULA>
C30H41NO6

> <MOLECULAR_WEIGHT>
511.6496

> <EXACT_MASS>
511.293388049

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.141478196124325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.558995054999999

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.17042465898206

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372972062227866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3542418577035634

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
142.70830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cytochalasin Ppho

> <CAS>
108050-27-7

$$$$