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129572-48-1 | β-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 2-(acetylamino)-2-deoxy-
CAS No: 129572-48-1 Catalog No: AG000Z7O MDL No:MFCD00083260
Product Description
Catalog Number:
AG000Z7O
Chemical Name:
β-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 2-(acetylamino)-2-deoxy-
CAS Number:
129572-48-1
Molecular Formula:
C16H18BrClN2O6
Molecular Weight:
449.6809
MDL Number:
MFCD00083260
IUPAC Name:
N-[(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
InChI:
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14+,15-,16-/m1/s1
InChI Key:
SUWPNTKTZYIFQT-LMXXTMHSSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
448.004g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
449.682g/mol
Monoisotopic Mass:
448.004g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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