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86829-00-7 | 21H-Biline-2,8,12,17-tetrapropanoic acid, 3,7,13,18-tetrakis(carboxymethyl)-1,19,23,24-tetrahydro-1,19-dioxo-
CAS No: 86829-00-7 Catalog No: AG004MHO MDL No:
Product Description
Catalog Number:
AG004MHO
Chemical Name:
21H-Biline-2,8,12,17-tetrapropanoic acid, 3,7,13,18-tetrakis(carboxymethyl)-1,19,23,24-tetrahydro-1,19-dioxo-
CAS Number:
86829-00-7
Molecular Formula:
C39H38N4O18
Molecular Weight:
850.7350
IUPAC Name:
3-[2-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-(carboxymethyl)-5-oxopyrrol-2-ylidene]methyl]-4-(carboxymethyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5-oxopyrrol-2-yl]methylidene]-4-(carboxymethyl)pyrrol-3-yl]propanoic acid
InChI:
InChI=1S/C39H38N4O18/c44-30(45)5-1-16-20(9-34(52)53)27(14-26-18(3-7-32(48)49)23(12-37(58)59)39(61)42-26)40-24(16)13-25-17(2-6-31(46)47)21(10-35(54)55)28(41-25)15-29-22(11-36(56)57)19(38(60)43-29)4-8-33(50)51/h13-15,40-41H,1-12H2,(H,42,61)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChI Key:
WURWKSUFZWLCIX-UHFFFAOYSA-N
SMILES:
OC(=O)CCC1=C(CC(=O)O)C(=NC1=Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)C=C1NC(=O)C(=C1CCC(=O)O)CC(=O)O)C=C1NC(=O)C(=C1CC(=O)O)CCC(=O)O
Properties
Complexity:
2190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
850.218g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
850.743g/mol
Monoisotopic Mass:
850.218g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
385A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
-3.1
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