Cas no 100991-83-1 (Bufa-20,22-dienolide,3-(acetyloxy)-5,14,19-trihydroxy-, (3b,5b)- (9CI))

Bufa-20,22-dienolide,3-(acetyloxy)-5,14,19-trihydroxy-, (3b,5b)- (9CI) structure
100991-83-1 structure
Product Name:Bufa-20,22-dienolide,3-(acetyloxy)-5,14,19-trihydroxy-, (3b,5b)- (9CI)
CAS No:100991-83-1
MF:C26H36O7
MW:460.5598487854
CID:172785
PubChem ID:92043769
Update Time:2025-04-19

Bufa-20,22-dienolide,3-(acetyloxy)-5,14,19-trihydroxy-, (3b,5b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Bufa-20,22-dienolide,3-(acetyloxy)-5,14,19-trihydroxy-, (3b,5b)- (9CI)
    • [(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    • Hellebrigeninmonoacetat [German]
    • (3beta,5beta,8xi,9xi)-3-(acetyloxy)-5,14,19-trihydroxybufa-20,22-dienolide
    • 3-beta,5,14,19-Tetrahydroxy-5-beta-bufa-20,22-dienolide 3-acetate
    • 5-beta-Bufa-20,22-dienolide, 3-beta,5,14,19-tetrahydroxy-, 3-acetate
    • BRN 0062469
    • Hellebrigeninmonoacetat
    • Hellebrigenol-3-monoacetate
    • 3β-(Acetyloxy)-5,14,19-trihydroxy-5β-bufa-20,22-dienolide
    • 100991-83-1
    • Q27292603
    • 3-(Acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide, (3beta,5beta)-
    • 3-(ACETYLOXY)-5,14,19-TRIHYDROXY-BUFA-20,22-DIENOLIDE, (3.BETA.,5.BETA.)-
    • 4-18-00-03150 (Beilstein Handbook Reference)
    • WF8O36W7ZI
    • [(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate
    • (3beta,5beta)-3-(acetyloxy)-5,14,19-trihydroxy-bufa-20,22-dienolide
    • BUFA-20,22-DIENOLIDE, 3-(ACETYLOXY)-5,14,19-TRIHYDROXY-, (3.BETA.,5.BETA.)-
    • UNII-WF8O36W7ZI
    • Inchi： 1S/C26H36O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14,18-21,27,30-31H,5-13,15H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
    • InChI Key： GBSYMBLHPNJBLH-XDFZRXKSSA-N
    • SMILES： O[C@]12CC[C@H](C3=COC(C=C3)=O)[C@@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@@H](C[C@]3(CC[C@H]12)O)OC(C)=O

Computed Properties

  • Exact Mass: 460.24618
  • Monoisotopic Mass: 460.246104
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 4
  • Complexity: 910
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.6
  • Topological Polar Surface Area: 113

Experimental Properties

  • Density: 1.31
  • Boiling Point: 628.1°Cat760mmHg
  • Flash Point: 208.9°C
  • Refractive Index: 1.604
  • PSA: 113.29
  • LogP: 2.90000

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