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144110-43-0 | β-D-Glucopyranosiduronic acid, 5-bromo-6-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
CAS No: 144110-43-0 Catalog No: AG001IYF MDL No:MFCD00153929
Product Description
Catalog Number:
AG001IYF
Chemical Name:
β-D-Glucopyranosiduronic acid, 5-bromo-6-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
CAS Number:
144110-43-0
Molecular Formula:
C20H26BrClN2O7
Molecular Weight:
521.7866
MDL Number:
MFCD00153929
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
InChI:
InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChI Key:
HGZDFBMYVMPFHR-CYRSAHDMSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2cc(Br)c(c3)Cl)[C@@H]([C@H]([C@@H]1O)O)O.NC1CCCCC1
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
520.061g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
521.789g/mol
Monoisotopic Mass:
520.061g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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