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180603-76-3 | β-D-Glucopyranuronic acid, 1-[5-[4'-[(7-carboxy-2-ethoxy-1H-benzimidazol-1-yl)methyl][1,1'-biphenyl]-2-yl]-2H-tetrazol-2-yl]-1-deoxy-
CAS No: 180603-76-3 Catalog No: AG00225Q MDL No:
Product Description
Catalog Number:
AG00225Q
Chemical Name:
β-D-Glucopyranuronic acid, 1-[5-[4'-[(7-carboxy-2-ethoxy-1H-benzimidazol-1-yl)methyl][1,1'-biphenyl]-2-yl]-2H-tetrazol-2-yl]-1-deoxy-
CAS Number:
180603-76-3
Molecular Formula:
C30H28N6O9
Molecular Weight:
616.5781
IUPAC Name:
3-[[4-[2-[1-[(2S,3R,4R,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
InChI:
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24-,25?,27+/m1/s1
InChI Key:
RGWIRVSYWBHDIC-YVXCHSQOSA-N
SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c(ccc2)C(=O)O
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
616.192g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
616.587g/mol
Monoisotopic Mass:
616.192g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
215A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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