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114820-09-6 | Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6-[(hydroxyphenyl)amino]-8a-methoxy-5-methyl-, [1aS-(1aα,8β,8aα,8bα)]- (9CI)
CAS No: 114820-09-6 Catalog No: AG000FB8 MDL No:
Product Description
Catalog Number:
AG000FB8
Chemical Name:
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6-[(hydroxyphenyl)amino]-8a-methoxy-5-methyl-, [1aS-(1aα,8β,8aα,8bα)]- (9CI)
CAS Number:
114820-09-6
Molecular Formula:
C21H22N4O6
Molecular Weight:
426.4226
IUPAC Name:
[11-(2-hydroxyanilino)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
InChI:
InChI=1S/C21H22N4O6/c1-9-15(23-11-5-3-4-6-13(11)26)18(28)14-10(8-31-20(22)29)21(30-2)19-12(24-19)7-25(21)16(14)17(9)27/h3-6,10,12,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)
InChI Key:
SIBIHSDUBSGCMI-UHFFFAOYSA-N
SMILES:
COC12C3NC3CN1C1=C(C2COC(=O)N)C(=O)C(=C(C1=O)C)Nc1ccccc1O
Properties
Complexity:
929
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.154g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
426.429g/mol
Monoisotopic Mass:
426.154g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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