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155239-47-7 | β-D-Glucopyranosiduronic acid, 1,2,3,4,10,14b-hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl
CAS No: 155239-47-7 Catalog No: AG001NR1 MDL No:
Product Description
Catalog Number:
AG001NR1
Chemical Name:
β-D-Glucopyranosiduronic acid, 1,2,3,4,10,14b-hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-yl
CAS Number:
155239-47-7
Molecular Formula:
C23H27N3O7
Molecular Weight:
457.4764
IUPAC Name:
(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C23H27N3O7/c1-25-6-7-26-16(11-25)15-5-3-2-4-12(15)8-13-9-14(10-24-21(13)26)32-23-19(29)17(27)18(28)20(33-23)22(30)31/h2-5,9-10,16-20,23,27-29H,6-8,11H2,1H3,(H,30,31)/t16?,17-,18-,19-,20?,23+/m0/s1
InChI Key:
DSOPOPYPJYTAKL-MNHPYHCTSA-N
SMILES:
CN1CCN2C(C1)c1ccccc1Cc1c2ncc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
457.185g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
457.483g/mol
Monoisotopic Mass:
457.185g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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