Mrv0541 05061305432D          

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M  END
> <DATABASE_ID>
CHEM025106

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3

> <INCHI_KEY>
VMABFFUJXPHEJX-UHFFFAOYSA-N

> <FORMULA>
C29H25NO9

> <MOLECULAR_WEIGHT>
531.5101

> <EXACT_MASS>
531.152931403

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.591141295873626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.182456232333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.087961892840186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405711756697702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.650656410481965

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
140.13369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neoacrimarine F

> <CAS>
195057-36-4

$$$$