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1021933-99-2 | β-D-Glucopyranosiduronic acid, 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl
CAS No: 1021933-99-2 Catalog No: AG0006V2 MDL No:
Product Description
Catalog Number:
AG0006V2
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenyl
CAS Number:
1021933-99-2
Molecular Formula:
C21H31NO8
Molecular Weight:
425.4727
IUPAC Name:
(3S,6S)-3,4,5-trihydroxy-6-[4-[(1S)-1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid;hydrochloride
InChI:
InChI=1S/C21H31NO8.ClH/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27;/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27);1H/t14-,15?,16+,17?,18?,20-;/m1./s1
InChI Key:
KXBUKYNISZGJHO-FYVYBDEOSA-N
SMILES:
CNCC(C1(O)CCCCC1)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
461.182g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
461.936g/mol
Monoisotopic Mass:
461.182g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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