Olean-12-en-30-oic acid, 3-[[2-O-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]-α-D-glucopyranuronosyl]oxy]-11-oxo-, sodium salt, (3β)- (1:3)

More details:

• Systematic name

  Olean-12-en-30-oic acid, 3-[[2-O-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]-alpha-D-glucopyranuronosyl]oxy]-11-oxo-, sodium salt, (3beta)- (1:3)

• SMILES

  C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7C[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O)C)(C)C(=O)O.[Na].[Na].[Na]

• Std. InChi

  InChI=1S/C43H64O15.3Na/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46;;;/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55);;;/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+;;;/m0.../s1

• Std. InChIKey

  UGVCMKOAZJUGQI-LUJVSLBXSA-N

• Cite this record

  CSID:4891462, http://www.chemspider.com/Chemical-Structure.4891462.html (accessed 21:11, Apr 26, 2024)