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132413-50-4 | β-D-Glucopyranosyl isothiocyanate, 2,3,4,6-tetrabenzoate
CAS No: 132413-50-4 Catalog No: AG0010NX MDL No:MFCD00075064
Product Description
Catalog Number:
AG0010NX
Chemical Name:
β-D-Glucopyranosyl isothiocyanate, 2,3,4,6-tetrabenzoate
CAS Number:
132413-50-4
Molecular Formula:
C35H27NO9S
Molecular Weight:
637.6552
MDL Number:
MFCD00075064
IUPAC Name:
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate
InChI:
InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1
InChI Key:
RITGYQZMPNVVEG-PXPWAULYSA-N
SMILES:
S=C=N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
637.141g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
637.659g/mol
Monoisotopic Mass:
637.141g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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