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125219-57-0 | 21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(carboxymethyl)-5-hydroxy-
CAS No: 125219-57-0 Catalog No: AG000NCG MDL No:
Product Description
Catalog Number:
AG000NCG
Chemical Name:
21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(carboxymethyl)-5-hydroxy-
CAS Number:
125219-57-0
Molecular Formula:
C40H38N4O17
Molecular Weight:
846.7463
IUPAC Name:
3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-10-oxo-22,24-dihydro-21H-porphyrin-2-yl]propanoic acid
InChI:
InChI=1S/C40H38N4O17/c45-30(46)5-1-16-21(10-35(55)56)28-15-26-18(3-7-32(49)50)23(12-37(59)60)39(43-26)40(61)38-19(4-8-33(51)52)22(11-36(57)58)29(44-38)14-25-17(2-6-31(47)48)20(9-34(53)54)27(42-25)13-24(16)41-28/h13-15,41-43H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChI Key:
CRPMIZYLIQPTEL-UHFFFAOYSA-N
SMILES:
OC(=O)CCC1=C(CC(=O)O)C2=NC1=Cc1[nH]c(c(c1CC(=O)O)CCC(=O)O)C=C1N=C(C(=c3[nH]c(=C2)c(CCC(=O)O)c3CC(=O)O)O)C(=C1CC(=O)O)CCC(=O)O
Properties
Complexity:
2110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
846.223g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
846.755g/mol
Monoisotopic Mass:
846.223g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
371A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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