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23224-46-6 | Benzenebutanoic acid, α,2-diamino-3-(β-D-glucopyranosyloxy)-γ-oxo-
CAS No: 23224-46-6 Catalog No: AG002MKW MDL No:
Product Description
Catalog Number:
AG002MKW
Chemical Name:
Benzenebutanoic acid, α,2-diamino-3-(β-D-glucopyranosyloxy)-γ-oxo-
CAS Number:
23224-46-6
Molecular Formula:
C16H22N2O9
Molecular Weight:
386.3539
IUPAC Name:
(3S,8R,9R,10S,13S,14R,17S)-16,16-dideuterio-17-[(2R)-3,3-dideuterio-7-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
InChI:
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17?,18-,20+,21+,22-,23-,25-,26-,27+/m1/s1/i7D2,8D2
InChI Key:
LFNAJBFFWWMSEW-KKHBNMIUSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cccc(c2N)C(=O)CC(C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
420.354g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
4
Molecular Weight:
420.67g/mol
Monoisotopic Mass:
420.354g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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