Mrv0541 02241219182D          

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M  END
> <DATABASE_ID>
CHEM029275

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13-

> <INCHI_KEY>
UMHVFKLUODBPSC-JUDANRDHSA-N

> <FORMULA>
C28H37NO4

> <MOLECULAR_WEIGHT>
451.5977

> <EXACT_MASS>
451.272258677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.952878371905406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.8279321036666656

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.196377904959956

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.698671292565109

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48765804559403725

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
132.61210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cytochalasin Opho

> <CAS>
108050-26-6

$$$$