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177966-52-8 | β-D-Glucopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 4-O-β-D-glucopyranosyl-
CAS No: 177966-52-8 Catalog No: AG0025OH MDL No:MFCD00798387
Product Description
Catalog Number:
AG0025OH
Chemical Name:
β-D-Glucopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 4-O-β-D-glucopyranosyl-
CAS Number:
177966-52-8
Molecular Formula:
C20H25BrClNO11
Molecular Weight:
570.7696
MDL Number:
MFCD00798387
IUPAC Name:
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
InChI Key:
TXCDHJGGJYHESA-OIHNOWRXSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
569.03g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
570.77g/mol
Monoisotopic Mass:
569.03g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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