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Sulindac Acyl-Beta-D-Glucuronide

CAT: 0572-TRC-S699245-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S699245-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60018-36-2
Synonyms
(Z)-1-[5-Fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-1H-indene-3-acetate]β-D-Glucopyranuronic Acid;
Hazard Statement
Harmful if swallowed.
Smiles
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
Molecular Formula
C26H25FO9S
Molecular Weight
532.53
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Sulindac Acyl-Beta-D-Glucuronide
CAS Number60018-36-2
PubChem CID102399220
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC26H25FO9S
Molecular Weight532.5
XLogP1.9
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity973
SMILES
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-/t21-,22-,23+,24-,26+,37?/m0/s1
InChIKey
ZGOXLKUBXKIPQX-AEHOTZTESA-N
Chemical Structure
2D Structure
2D structure of Sulindac Acyl-Beta-D-Glucuronide
CAS: 60018-36-2
CID: 102399220
Formula: C26H25FO9S
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass532.12033171
Monoisotopic Mass532.12033171
Topological Polar Surface Area170 Ų
Heavy Atom Count37
Formal Charge0
Complexity973
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6071061-01Sulindac Acyl-beta-D-Glucuronide
BICL4197-01Sulindac-acyl-beta-D-glucuronide
GC2706-2mgSulindac acyl-β-D-glucuronide
MBS6108726-01Sulindac Sulfone Acyl-beta-D-Glucuronide
MBS6094231-01Sulindac Sulfide Acyl-beta-D-Glucuronide
BICL4199-01Sulindac sulfone-acyl-beta-D-glucuronide
BICL4198-01Sulindac sulfide-acyl-beta-D-glucuronide
GC1435-10mgSulindac sulfide acyl-β-D-glucuronide
sc-474618Sulindac Sulfone Acyl-β-D-Glucuronide
MS44756-01Sulindac-acyl-b-D-glucuronide

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