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129787-67-3 | β-D-Mannopyranoside, 5-bromo-4-chloro-1H-indol-3-yl
CAS No: 129787-67-3 Catalog No: AG000TO1 MDL No:MFCD07779478
Product Description
Catalog Number:
AG000TO1
Chemical Name:
β-D-Mannopyranoside, 5-bromo-4-chloro-1H-indol-3-yl
CAS Number:
129787-67-3
Molecular Formula:
C14H15BrClNO6
Molecular Weight:
408.6290
MDL Number:
MFCD07779478
IUPAC Name:
(2S,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14-/m1/s1
InChI Key:
OPIFSICVWOWJMJ-YRSIJOKUSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
406.977g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
408.629g/mol
Monoisotopic Mass:
406.977g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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