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37-87-6 | Naphthol AS-BI β-D-glucuronide
CAS No: 37-87-6 Catalog No: AG003SQJ MDL No:MFCD00067162
Product Description
Catalog Number:
AG003SQJ
Chemical Name:
Naphthol AS-BI β-D-glucuronide
CAS Number:
37-87-6
MDL Number:
MFCD00067162
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/t18-,19-,20+,21-,24+/m0/s1
InChI Key:
ACOOAEDFQKSZTC-NABGWTBKSA-N
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
547.048g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
548.342g/mol
Monoisotopic Mass:
547.048g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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