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1021933-98-1 | β-D-Glucopyranosiduronic acid, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl
CAS No: 1021933-98-1 Catalog No: AG0006V3 MDL No:
Product Description
Catalog Number:
AG0006V3
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl
CAS Number:
1021933-98-1
Molecular Formula:
C22H33NO8
Molecular Weight:
439.4993
IUPAC Name:
(3S,6S)-6-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16?,17-,18?,19?,21+/m0/s1
InChI Key:
GRDOISGIGBUYGA-BIEIYJPUSA-N
SMILES:
CN(CC(C1(O)CCCCC1)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
439.221g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
439.505g/mol
Monoisotopic Mass:
439.221g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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