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7400-89-7 | (3s)-6,7-dimethoxy-3-[(5r)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3h)-one sulfate(1:1)
CAS No: 7400-89-7 Catalog No: AG005A2D MDL No:
Product Description
Catalog Number:
AG005A2D
Chemical Name:
(3s)-6,7-dimethoxy-3-[(5r)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3h)-one sulfate(1:1)
CAS Number:
7400-89-7
Molecular Formula:
C21H23NO10S
Molecular Weight:
481.4730
IUPAC Name:
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;sulfuric acid
InChI:
InChI=1S/C21H21NO6.H2O4S/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19;1-5(2,3)4/h4-5,8-9,18-19H,6-7,10H2,1-3H3;(H2,1,2,3,4)/t18-,19+;/m1./s1
InChI Key:
OWOIEGWFRSGEGR-VOMIJIAVSA-N
SMILES:
OS(=O)(=O)O.COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
NSC Number:
34404
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
481.104g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
481.472g/mol
Monoisotopic Mass:
481.104g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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