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113739-18-7 | 21H-Biline-2,7,12,17-tetrapropanoic acid, 1,19,23,24-tetrahydro-3,8,13,18-tetramethyl-1,19-dioxo-
CAS No: 113739-18-7 Catalog No: AG0009IK MDL No:
Product Description
Catalog Number:
AG0009IK
Chemical Name:
21H-Biline-2,7,12,17-tetrapropanoic acid, 1,19,23,24-tetrahydro-3,8,13,18-tetramethyl-1,19-dioxo-
CAS Number:
113739-18-7
Molecular Formula:
C35H38N4O10
Molecular Weight:
674.6970
IUPAC Name:
3-[5-[[3-(2-carboxyethyl)-5-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
InChI:
InChI=1S/C35H38N4O10/c1-16-21(6-10-31(42)43)28(15-26-18(3)23(35(49)38-26)8-12-33(46)47)36-24(16)13-27-20(5-9-30(40)41)17(2)25(37-27)14-29-22(7-11-32(44)45)19(4)34(48)39-29/h13-15,36-37H,5-12H2,1-4H3,(H,39,48)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChI Key:
YFSFNZDSWYWWLL-UHFFFAOYSA-N
SMILES:
OC(=O)CCC1=C(C)C(=Cc2[nH]c(c(c2CCC(=O)O)C)C=C2NC(=O)C(=C2CCC(=O)O)C)N=C1C=C1NC(=O)C(=C1C)CCC(=O)O
Properties
Complexity:
1710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
674.259g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
674.707g/mol
Monoisotopic Mass:
674.259g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
236A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
0.5
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