Cas no 147899-36-3 (b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI))

b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI) structure
147899-36-3 structure
Product Name:b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI)
CAS No:147899-36-3
MF:C49H76O19
MW:969.1
CID:197409
PubChem ID:91826975
Update Time:2024-03-01

b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI) Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]
    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI)
    • b-D-Glucopyranosiduronic acid, [3b,4a,16b,21b(E),22a]-28-(acetyloxy)-16,22,23-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl-
    • Gymnemic acid XII
    • Oleanane, b-D-glucopyranosiduronic acidderiv.
    • 81E1A0G19O
    • Gymnemic acid xii, (+)-
    • Gymnemic acid XII (constituent of gymnema) [DSC]
    • Q27269242
    • CID 91826975
    • β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl 3-O-β-D-glucopyranosyl- (9CI)
    • Gymnemic acid XII (constituent of gymnema)
    • UNII-81E1A0G19O
    • 147899-36-3
    • Inchi： 1S/C49H76O19/c1-10-22(2)41(62)68-39-38(59)49(21-63-23(3)52)25(17-44(39,4)5)24-11-12-28-45(6)15-14-30(46(7,20-51)27(45)13-16-47(28,8)48(24,9)18-29(49)53)65-43-35(58)36(34(57)37(67-43)40(60)61)66-42-33(56)32(55)31(54)26(19-50)64-42/h10-11,25-39,42-43,50-51,53-59H,12-21H2,1-9H3,(H,60,61)/b22-10+/t25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,42-,43+,45-,46-,47+,48+,49-/m0/s1
    • InChI Key： XHFAFTWZPMKJCK-MTYXAMRGSA-N
    • SMILES： O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)[C@@H]2CC(C)(C)[C@H]([C@@H]([C@@]21COC(C)=O)O)OC(/C(=C/C)/C)=O

Computed Properties

  • Exact Mass: 968.49808019g/mol
  • Monoisotopic Mass: 968.49808019g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 13
  • Complexity: 1980
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 22
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 309
  • XLogP3: 2.3

Experimental Properties

  • Density: 1.40±0.1 g/cm3(Predicted)
  • Boiling Point: 1024.9±65.0 °C(Predicted)
  • pka: 2.75±0.70(Predicted)

b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI) Related Literature

Related Categories

147899-36-3 (b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl3-O-b-D-glucopyranosyl- (9CI)) Related Products

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