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126883-99-6 | β-D-Glucopyranuronic acid, 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl][2-(3,4-dimethoxyphenyl)ethyl]amino]-1-deoxy-
CAS No: 126883-99-6 Catalog No: AG000TFH MDL No:
Product Description
Catalog Number:
AG000TFH
Chemical Name:
β-D-Glucopyranuronic acid, 1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl][2-(3,4-dimethoxyphenyl)ethyl]amino]-1-deoxy-
CAS Number:
126883-99-6
Molecular Formula:
C32H44N2O10
Molecular Weight:
616.6992
IUPAC Name:
(2S,3S,4S,5R,6R)-6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C32H44N2O10/c1-19(2)32(18-33,21-9-11-23(41-4)25(17-21)43-6)13-7-14-34(15-12-20-8-10-22(40-3)24(16-20)42-5)30-28(37)26(35)27(36)29(44-30)31(38)39/h8-11,16-17,19,26-30,35-37H,7,12-15H2,1-6H3,(H,38,39)/t26-,27-,28+,29-,30+,32?/m0/s1
InChI Key:
PMBMAYXZKGXGNE-OOIBDUHFSA-N
SMILES:
COc1ccc(cc1OC)CCN([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N
Properties
Complexity:
945
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
616.3g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
616.708g/mol
Monoisotopic Mass:
616.3g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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