Cas no 78693-94-4 (Soyasaponin A1)

Soyasaponin A1 structure
Soyasaponin A1 structure
Product Name:Soyasaponin A1
CAS No:78693-94-4
MF:C59H96O29
MW:1269.37616252899
CID:1792992
PubChem ID:157242
Update Time:2024-03-01

Soyasaponin A1 Chemical and Physical Properties

Names and Identifiers

    • SOYASAPONINA1
    • 22-[(3-O-hexopyranosylpentopyranosyl)oxy]-21,23-dihydroxyolean-12-en-3-yl hexopyranosyl-(1->2)hexopyranosyl-(1->2)hexopyranosiduronic acid
    • 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[9-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hy
    • Soyasaponin A1
    • C08982
    • Q27108313
    • 78693-94-4
    • CHEBI:9210
    • DTXSID301317162
    • NCGC00381177-01
    • beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-
    • Inchi： 1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1
    • InChI Key： XFXHYKZIZSNVSQ-TZRAUYBZSA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1CC[C@@]2(C)[C@H]([C@@]1(C)CO)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)[C@@H]([C@@H](C(C)(C)C[C@H]4C3=CC[C@@H]12)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Computed Properties

  • Exact Mass: 1268.60372702 g/mol
  • Monoisotopic Mass: 1268.60372702 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 18
  • Hydrogen Bond Acceptor Count: 29
  • Heavy Atom Count: 88
  • Rotatable Bond Count: 15
  • Complexity: 2460
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 35
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 1269.4
  • XLogP3: -2.4
  • Topological Polar Surface Area: 474

Experimental Properties

  • Density: 1.56
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.657

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