Mrv0541 05061306522D          

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M  END
> <DATABASE_ID>
CHEM027310

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3

> <INCHI_KEY>
ZDYMPVYROQQXLO-UHFFFAOYSA-N

> <FORMULA>
C38H40N2O9

> <MOLECULAR_WEIGHT>
668.7322

> <EXACT_MASS>
668.273380888

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5906701702858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.70778035086393

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3944035055107635

> <JCHEM_PKA_STRONGEST_BASIC>
8.187977225381417

> <JCHEM_POLAR_SURFACE_AREA>
116.23000000000002

> <JCHEM_REFRACTIVITY>
185.00689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tejedine

> <CAS>
221001-23-6

$$$$