(3-Sulfooxy)-Allocholic Acid Disodium Salt
Product Code
TRC-S443150
CAS Number
Product Format
Neat
Molecular Formula
C24H38O8S • 2Na
Molecular Weight
532.6
Product Categories
Alternate CAS Number
Purity
>95% (HPLC)
Documentation
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Product Information
Chemical Data
Analyte Name
(3-Sulfooxy)-Allocholic Acid Disodium Salt
CAS Number
58822-34-7
Molecular Formula
C24H38O8S • 2Na
Molecular Weight
532.6
Accurate Mass
532.21
SMILES
O[C@H]1[C@@]2([H])[C@@]3([H])[C@@]([C@@](CC3)([H])[C@H](C)CCC(O[Na])=O)([C@H](C[C@]2([H])[C@@]4([C@@](C[C@@H](CC4)OS(=O)(O[Na])=O)([H])C1)C)O)C
InChI
InChI=1S/C24H40O8S.2Na/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25;;/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1
IUPAC
sodium (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(sulfonatooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Alternate CAS Number
Free Acid: 66167-89-3
Product Data
Storage Temperature
-20°C
Shipping Temperature
Room Temperature
Country of Origin
CANADA
Product Format
Neat
Purity
>95% (HPLC)