Mrv0541 05061311482D          

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M  END
> <DATABASE_ID>
CHEM033589

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)=C(OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43)

> <INCHI_KEY>
MHPPNTXKFWUDIA-UHFFFAOYSA-N

> <FORMULA>
C40H43NO9

> <MOLECULAR_WEIGHT>
681.7707

> <EXACT_MASS>
681.293781979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18880573377518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
9.277411838000003

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.165255472654476

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359869613886205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1679945531189775

> <JCHEM_POLAR_SURFACE_AREA>
132.78

> <JCHEM_REFRACTIVITY>
191.916

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neoacrimarine A

> <CAS>
149301-45-1

$$$$