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119733-44-7 | β-D-Glucopyranuronic acid, 1-[[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methylcarbamate], (1S-cis)- (9CI)
CAS No: 119733-44-7 Catalog No: AG000PKJ MDL No:
Product Description
Catalog Number:
AG000PKJ
Chemical Name:
β-D-Glucopyranuronic acid, 1-[[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methylcarbamate], (1S-cis)- (9CI)
CAS Number:
119733-44-7
Molecular Formula:
C24H25Cl2NO8
Molecular Weight:
526.3632
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1
InChI Key:
IFPBIAXQORQOIY-BQOQXNJCSA-N
SMILES:
OC(=O)C1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@H]([C@H]([C@@H]1O)O)O
UNII:
42M7V4CERF
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
525.096g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
526.363g/mol
Monoisotopic Mass:
525.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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