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2D Structure
Also known as: Canagliflozin impurity 10, Schembl14939240, 1672658-93-3, Ex-a2758, Cs-0164827, (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol? (canagliflozin impurity)
Molecular Formula
C24H25FO6S
Molecular Weight
460.5  g/mol
InChI Key
MKOMVMKJXCXABB-KKEQRHKBSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
2.1.2 InChI
InChI=1S/C24H25FO6S/c1-13-2-5-16(24(30)23(29)22(28)21(27)19(12-26)31-24)10-15(13)11-18-8-9-20(32-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-30H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1
2.1.3 InChI Key
MKOMVMKJXCXABB-KKEQRHKBSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)C2(C(C(C(C(O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
2.1.5 Isomeric SMILES
CC1=C(C=C(C=C1)C2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Canagliflozin Impurity 10

2. Schembl14939240

3. 1672658-93-3

4. Ex-a2758

5. Cs-0164827

6. (3r,4s,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-2,3,4,5-tetraol? (canagliflozin Impurity)

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 460.5 g/mol
Molecular Formula C24H25FO6S
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass460.13558785 g/mol
Monoisotopic Mass460.13558785 g/mol
Topological Polar Surface Area139 Ų
Heavy Atom Count32
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1