Cas no 1398-13-6 (15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid)

15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid structure
1398-13-6 structure
Product Name:15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid
CAS No:1398-13-6
MF:C30H46O16S2
MW:726.8
CID:1281132
PubChem ID:442005
Update Time:2024-03-01

15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid Chemical and Physical Properties

Names and Identifiers

    • 15alpha-Hydroxy-2beta-((2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl)oxy)-19-norkaur-16-en-18-oic acid
    • Atractylic Acid
    • 15&#x3B1
    • -D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid
    • -di-O-sulpho-&#x3B2
    • -hydroxy-2&#x3B2
    • 15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid
    • 15α-Hydroxy-2β-[(2-O-isovaleryl-3-O,4-O-disulfo-β-D-glucopyranosyl)oxy]-19-norkaur-16-en-18-oic acid
    • Q640671
    • Inchi： 1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17+,18+,19-,20+,21+,23+,24-,25+,26-,28+,29-,30-/m0/s1
    • InChI Key： FYQXODZRNSCOTR-ANFZLNLLSA-N
    • SMILES： S(=O)(=O)(O[H])O[C@@]1([H])[C@@]([H])([C@@]([H])(C([H])([H])O[H])O[C@]([H])([C@]1([H])OC(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)O[C@]1([H])C([H])([H])[C@@]([H])(C(=O)O[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]34[C@]([H])(C(=C([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C1([H])[H])C4([H])[H])O[H])OS(=O)(=O)O[H]

Computed Properties

  • Exact Mass: 726.22272772g/mol
  • Monoisotopic Mass: 726.22272772g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 12
  • Complexity: 1470
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.2
  • Topological Polar Surface Area: 267?2

15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid Related Literature

Related Categories

1398-13-6 (15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulpho-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid) Related Products

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