Analyte Name

7-O-Acetyl Ursodeoxycholic Acid Methyl Ester

CAS Number

75672-24-1

Molecular Formula

C27H44O5

Molecular Weight

448.64

Accurate Mass

448.3189

SMILES

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C

InChI

InChI=1S/C27H44O5/c1-16(6-9-24(30)31-5)20-7-8-21-25-22(11-13-27(20,21)4)26(3)12-10-19(29)14-18(26)15-23(25)32-17(2)28/h16,18-23,25,29H,6-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1

IUPAC

methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat