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Canagliflozin impurity 11

CAT: 0804-HY-I0302A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-I0302A-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Canagliflozin impurity 11 is an impurity of Canagliflozin.
CAS Number
2803376-82-9
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.45
Smiles
CC1=C(CC2=CC=C(C3=C(F)C=CC=C3)S2)C=C([C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)C=C1
Molecular Formula
C32H33FO9S
Molecular Weight
612.66
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

(2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(3-((5-(2-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CAS Number2803376-82-9
PubChem CID78358386
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
Molecular FormulaC32H33FO9S
Molecular Weight612.7
XLogP5
Topological Polar Surface Area143
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity994
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=CC=C4F
InChI
InChI=1S/C32H33FO9S/c1-17-10-11-22(14-23(17)15-24-12-13-28(43-24)25-8-6-7-9-26(25)33)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1
InChIKey
IHYUIXVHEMETTM-IFUGWHCZSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(3-((5-(2-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CAS: 2803376-82-9
CID: 78358386
Formula: C32H33FO9S
MW: 612.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.7
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass612.18293196
Monoisotopic Mass612.18293196
Topological Polar Surface Area143 Ų
Heavy Atom Count43
Formal Charge0
Complexity994
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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