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26180-71-2 | Benzoic acid, 3,4,5-trimethoxy-, 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-[[4-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-1-piperazinyl]methyl]ethyl ester, dihydrochloride (9CI)
CAS No: 26180-71-2 Catalog No: AG002S3O MDL No:
Product Description
Catalog Number:
AG002S3O
Chemical Name:
Benzoic acid, 3,4,5-trimethoxy-, 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-[[4-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-1-piperazinyl]methyl]ethyl ester, dihydrochloride (9CI)
CAS Number:
26180-71-2
Molecular Formula:
C39H49Cl2N3O10
Molecular Weight:
790.7265
IUPAC Name:
[1-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate;dihydrochloride
InChI:
InChI=1S/C39H47N3O10.2ClH/c1-23-10-9-11-24(2)34(23)40-33(43)22-42-16-14-41(15-17-42)21-27(51-38(44)26-18-31(47-5)36(49-7)32(19-26)48-6)20-29-25(3)28-12-13-30(46-4)37(50-8)35(28)52-39(29)45;;/h9-13,18-19,27H,14-17,20-22H2,1-8H3,(H,40,43);2*1H
InChI Key:
XIMSCLVNIJIHLW-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)OC(Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C.Cl.Cl
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
789.28g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
790.732g/mol
Monoisotopic Mass:
789.28g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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