Cas no 155023-61-3 (Gymnemic acid XIII)

Gymnemic acid XIII structure
Gymnemic acid XIII structure
Product Name:Gymnemic acid XIII
CAS No:155023-61-3
MF:C41H66O13
MW:766.954954624176
CID:160767
PubChem ID:14258863
Update Time:2024-03-01

Gymnemic acid XIII Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-16,21,22,23-tetrahydroxy-28-[(2S)-2-methyl-1-oxobutoxy]olean-12-en-3-yl(9CI)
    • b-D-Glucopyranosiduronic acid, (3b,4a,16b,21b,22a)-16,21,22,23-tetrahydroxy-28-[(2S)-2-methyl-1-oxobutoxy]olean-12-en-3-yl(9C
    • b-D-Glucopyranosiduronic acid, [3b,4a,16b,21b,22a,28(S)]-16,21,22,23-tetrahydroxy-28-(2-methyl-1-oxobutoxy)olean-12-en-3-yl
    • Gymnemic acid XIII
    • Oleanane, b-D-glucopyranosiduronic acidderiv.
    • 7LJ084DV2X
    • Gymnemic acid XIII (constituent of gymnema) [DSC]
    • Q27268523
    • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-16,21,22,23-TETRAHYDROXY-28-((2S)-2-METHYL-1-OXOBUTOXY)OLEAN-12-EN-3-YL
    • Gymnemic acid XIII (constituent of gymnema)
    • beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,21,22,23-tetrahydroxy-28-((2S)-2-methyl-1-oxobutoxy)olean-12-en-3-yl
    • 155023-61-3
    • UNII-7LJ084DV2X
    • Inchi: 1S/C41H66O13/c1-9-20(2)34(51)52-19-41-22(16-36(3,4)31(47)32(41)48)21-10-11-24-37(5)14-13-26(53-35-29(46)27(44)28(45)30(54-35)33(49)50)38(6,18-42)23(37)12-15-39(24,7)40(21,8)17-25(41)43/h10,20,22-32,35,42-48H,9,11-19H2,1-8H3,(H,49,50)/t20-,22-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,35+,37-,38-,39+,40+,41-/m0/s1
    • InChI Key: DAEICXOPEYOMGC-DDRSIQBQSA-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@@H](C)CC)=O)O)O

Computed Properties

  • Exact Mass: 766.45034216g/mol
  • Monoisotopic Mass: 766.45034216g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 54
  • Rotatable Bond Count: 9
  • Complexity: 1480
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 18
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 224
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