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110300-71-5 | 7-Isoquinolinol,1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-,(1R)-
CAS No: 110300-71-5 Catalog No: AG007DDC MDL No:
Product Description
Catalog Number:
AG007DDC
Chemical Name:
7-Isoquinolinol,1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-,(1R)-
CAS Number:
110300-71-5
Molecular Formula:
C36H40N2O6
Molecular Weight:
596.7126
IUPAC Name:
(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
InChI:
InChI=1S/C36H40N2O6/c1-38-14-12-25-18-33(41-2)32(40)20-28(25)30(38)16-23-7-10-31(39)34(17-23)44-26-8-5-22(6-9-26)15-29-27-21-36(43-4)35(42-3)19-24(27)11-13-37-29/h5-10,17-21,29-30,37,39-40H,11-16H2,1-4H3/t29-,30-/m1/s1
InChI Key:
AIFMEJGBSFZMJP-LOYHVIPDSA-N
SMILES:
COc1cc2CCN([C@@H](c2cc1O)Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1NCCc2c1cc(OC)c(c2)OC)O)C
Properties
Complexity:
887
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
596.289g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
596.724g/mol
Monoisotopic Mass:
596.289g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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