Mrv0541 05061312302D          

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M  END
> <DATABASE_ID>
CHEM034378

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3

> <INCHI_KEY>
RMEYIAJCROYLDU-UHFFFAOYSA-N

> <FORMULA>
C38H40N2O8

> <MOLECULAR_WEIGHT>
652.7328

> <EXACT_MASS>
652.278466266

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67206295546114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-({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)-2-methoxyphenoxy]benzaldehyde

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.44770506166667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.038822113445406

> <JCHEM_POLAR_SURFACE_AREA>
96.00000000000003

> <JCHEM_REFRACTIVITY>
184.04789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({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)-2-methoxyphenoxy]benzaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Secoisotetrandrine

> <CAS>
172924-26-4

$$$$