Mrv0541 05061311482D          

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M  END
> <DATABASE_ID>
CHEM033590

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43)

> <INCHI_KEY>
LOTKMARBSZKWMQ-UHFFFAOYSA-N

> <FORMULA>
C39H41NO9

> <MOLECULAR_WEIGHT>
667.7441

> <EXACT_MASS>
667.278131915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04322045271246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dihydroxy-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-dimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
9.131517782

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.509280610907986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.328611491224698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167991986206855

> <JCHEM_POLAR_SURFACE_AREA>
143.78

> <JCHEM_REFRACTIVITY>
187.4337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-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-dimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neoacrimarine B

> <CAS>
149301-47-3

$$$$