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19792-68-8 | 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, 8,12-dimethyl ester
CAS No: 19792-68-8 Catalog No: AG002B71 MDL No:
Product Description
Catalog Number:
AG002B71
Chemical Name:
21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, 8,12-dimethyl ester
CAS Number:
19792-68-8
Molecular Formula:
C26H31N3O4
Molecular Weight:
449.5420
IUPAC Name:
methyl 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
InChI:
InChI=1S/C35H40N4O6/c1-9-22-21(6)34(42)39-29(22)16-27-20(5)25(12-14-33(41)45-8)31(37-27)17-30-24(11-13-32(40)44-7)19(4)26(36-30)15-28-18(3)23(10-2)35(43)38-28/h9-10,15-16,36-37H,1-2,11-14,17H2,3-8H3,(H,38,43)(H,39,42)/b28-15-,29-16-
InChI Key:
UWZUXDQSJUVVTL-FLZZTMJYSA-N
SMILES:
O=CCCc1c([nH]c(c1C)/C=C/1\NC(=O)C(=C1C=C)C)Cc1[nH]cc(c1CCC(=O)OC)C
Properties
Complexity:
1370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
612.295g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
612.727g/mol
Monoisotopic Mass:
612.295g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Polypyrroles as antioxidants: kinetic studies on reactions of bilirubin and biliverdin dimethyl esters and synthetic model compounds with peroxyl radicals in solution. Chemical calculations on selected typical structures. | The Journal of organic chemistry 20060106 |
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