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Defluoro-Canagliflozin

CAT: 0572-TRC-D228735-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228735-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
842133-16-8
Synonyms
Defluoro-Canagliflozin; D-Glucitol, 1,5-anhydro-1-C-[4-methyl-3-[(5-phenyl-2-thienyl)methyl]phenyl]-, (1S)- (9CI, ACI); (1S)-1,5-Anhydro-1-C-[4-methyl-3-[(5-phenyl-2-thienyl)methyl]phenyl]-D-glucitol (ACI)
Hazard Statement
No Data Available
Smiles
Cc1ccc(cc1Cc2ccc(s2)c3ccccc3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
Molecular Formula
C24 H26 O5 S
Molecular Weight
426.525
InChI
InChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1
Additionnal Information
IUPAC name: (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
Shipping Conditions
Room Temperature

Chemical Information

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methyl-3-((5-phenylthiophen-2-yl)methyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CAS Number842133-16-8
PubChem CID78358458
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
Molecular FormulaC24H26O5S
Molecular Weight426.5
XLogP3.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity542
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=CC=C4
InChI
InChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKey
ALPBUBXAMCHQTN-ZXGKGEBGSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methyl-3-((5-phenylthiophen-2-yl)methyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CAS: 842133-16-8
CID: 78358458
Formula: C24H26O5S
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass426.15009510
Monoisotopic Mass426.15009510
Topological Polar Surface Area118 Ų
Heavy Atom Count30
Formal Charge0
Complexity542
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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