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960404-48-2 | Dapagliflozin propylene glycolate hydrate
CAS No: 960404-48-2 Catalog No: AG00IMNP MDL No:
Product Description
Catalog Number:
AG00IMNP
Chemical Name:
Dapagliflozin propylene glycolate hydrate
CAS Number:
960404-48-2
Molecular Formula:
C24H35ClO9
Molecular Weight:
502.9823
IUPAC Name:
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate
InChI:
InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1
InChI Key:
GOADIQFWSVMMRJ-UPGAGZFNSA-N
SMILES:
OC[C@@H](O)C.CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.O
UNII:
887K2391VH
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
502.197g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
502.985g/mol
Monoisotopic Mass:
502.197g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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