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Epi-canagliflozin

CAT: 0926-PNC59087-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-PNC59087-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1589590-87-3
Smiles
CC1=C (C=C (C=C1) C2C (C (C (C (O2) CO) O) O) O) CC3=CC=C (S3) C4=CC=C (C=C4) F
Molecular Formula
C24H25FO5S
Molecular Weight
444.5 g/mol
Controlled
No

Chemical Information

Canagliflozin I+-
CAS Number1589590-87-3
PubChem CID78358406
IUPAC Name(2R,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC24H25FO5S
Molecular Weight444.5
XLogP3.2
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity574
SMILES
CC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
XTNGUQKDFGDXSJ-PFKOEMKTSA-N
Chemical Structure
2D Structure
2D structure of Canagliflozin I+-
CAS: 1589590-87-3
CID: 78358406
Formula: C24H25FO5S
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP33.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass444.14067323
Monoisotopic Mass444.14067323
Topological Polar Surface Area118 Ų
Heavy Atom Count31
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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