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125600-37-5 | Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 1,2,3,6,7,8-hexahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester (9CI)
CAS No: 125600-37-5 Catalog No: AG000NYA MDL No:
Product Description
Catalog Number:
AG000NYA
Chemical Name:
Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 1,2,3,6,7,8-hexahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester (9CI)
CAS Number:
125600-37-5
Molecular Formula:
C26H27N3O9
Molecular Weight:
525.5073
IUPAC Name:
methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
InChI:
InChI=1S/C26H27N3O9/c1-26(25(34)38-5)23(32)18-17-12(10-30)9-29(14(17)8-15(31)20(18)28-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)27-13/h6-8,12,27-28,30-31H,9-10H2,1-5H3
InChI Key:
GFVSNNRDQJHWDE-UHFFFAOYSA-N
SMILES:
OCC1CN(c2c1c1c(c(c2)O)NC(C1=O)(C)C(=O)OC)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC
Properties
Complexity:
951
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.175g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
525.514g/mol
Monoisotopic Mass:
525.175g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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