Cas no 147899-35-2 (Gymnemic acid xi)

Gymnemic acid xi structure
Gymnemic acid xi structure
Product Name:Gymnemic acid xi
CAS No:147899-35-2
MF:C46H70O14
MW:847.039616107941
CID:143060
PubChem ID:15674687
Update Time:2024-03-01

Gymnemic acid xi Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-16,22,23-trihydroxy-21,28-bis[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl(9CI)
    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-16,22,23-trihydroxy-21,28-bis[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-
    • b-D-Glucopyranosiduronic acid, [3b,4a,16b,21b(E),22a,28(E)]-16,22,23-trihydroxy-21,28-bis[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl
    • Gymnemic acid XI
    • Oleanane, b-D-glucopyranosiduronic acidderiv.
    • U06F13N5GR
    • Gymnemic acid xi, (+)-
    • Gymnemic acid xi (constituent of gymnema) [DSC]
    • Q27290512
    • Gymnemic acid xi (constituent of gymnema)
    • 147899-35-2
    • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-16,22,23-TRIHYDROXY-21,28-BIS(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL
    • UNII-U06F13N5GR
    • beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,22,23-trihydroxy-21,28-bis(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl
    • Gymnemic acid xi
    • Inchi: 1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1
    • InChI Key: HXMHDLGRRVPZTP-ZIDNNZLZSA-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)O)[C@@H]2CC(C)(C)[C@H]([C@@H]([C@@]21COC(/C(=C/C)/C)=O)O)OC(/C(=C/C)/C)=O

Computed Properties

  • Exact Mass: 846.47655690g/mol
  • Monoisotopic Mass: 846.47655690g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 60
  • Rotatable Bond Count: 11
  • Complexity: 1790
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 17
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 230
  • XLogP3: 5.1

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