Cas no 4189-91-7 ((3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide)

(3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide structure
4189-91-7 structure
Product Name:(3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
CAS No:4189-91-7
MF:C28H36O8
MW:500.580649375916
CID:1513218
PubChem ID:20158
Update Time:2025-04-21

(3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide Chemical and Physical Properties

Names and Identifiers

    • (3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
    • 3β,16β-Bis(acetyloxy)-14,15β-epoxy-5-hydroxy-5β-bufa-20,22-dienolide
    • 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
    • DTXSID00962038
    • BUFA-20,22-DIENOLIDE, 14,15-EPOXY-3,5,16-TRIHYDROXY-, 3,16-DIACETATE
    • 4189-91-7
    • 4-19-00-03010 (Beilstein Handbook Reference)
    • 14,15-beta-Epoxy-3-beta,5,16-beta-trihydroxy-5-beta-bufa-20,22-dienolide 3,16-diacetate
    • Acetyl cinobufotalin
    • BRN 0070158
    • Cinobufotalin, acetyl-
    • Inchi： 1S/C28H36O8/c1-15(29)34-18-7-10-25(3)19-8-11-26(4)22(17-5-6-21(31)33-14-17)23(35-16(2)30)24-28(26,36-24)20(19)9-12-27(25,32)13-18/h5-6,14,18-20,22-24,32H,7-13H2,1-4H3/t18-,19?,20?,22-,23+,24+,25+,26+,27-,28+/m0/s1
    • InChI Key： OASAOOVBBYOWMZ-PPGSBRBXSA-N
    • SMILES： O1[C@@H]2[C@@H]([C@H](C3=COC(C=C3)=O)[C@@]3(C)CCC4[C@@]5(C)CC[C@@H](C[C@]5(CCC4[C@]132)O)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 500.24101810g/mol
  • Monoisotopic Mass: 500.24101810g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 5
  • Complexity: 1080
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.7
  • Topological Polar Surface Area: 112?2

(3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide Related Literature

4189-91-7 ((3beta,5beta,8xi,9xi,15beta,16beta)-3,16-bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide) Related Products

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