Cas no 4064-09-9 (Hellebrigenin, 3-acetate)

Hellebrigenin, 3-acetate structure
Hellebrigenin, 3-acetate structure
Product Name:Hellebrigenin, 3-acetate
CAS No:4064-09-9
MF:C26H34O7
MW:458.543968677521
CID:926006
PubChem ID:19985
Update Time:2025-04-19

Hellebrigenin, 3-acetate Chemical and Physical Properties

Names and Identifiers

    • Hellebrigenin, 3-acetate
    • 3-O-acetylhellebrigenin;hellebrigenin-3-acetate;
    • 5.beta.-Bufa-20, 3.beta.,5,14-trihydroxy-19-oxo-, 3-acetate
    • C08867
    • Hellebrigenin 3-acetate
    • CHEBI:5644
    • Bufa-20, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)-
    • 4064-09-9
    • AC1Q6ASK
    • [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-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
    • Q27106846
    • HELLEBRIGENIN-3-ACETATE
    • NSC106676
    • AC1L6I64
    • NSC-106676
    • 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate
    • NSC 106676
    • 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-, 3-ACETATE
    • BRN 0065090
    • 5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-19-oxo-, 3-acetate
    • 4-18-00-03180 (Beilstein Handbook Reference)
    • Bufa-20,22-dienolide, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-
    • Inchi： 1S/C26H34O7/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/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
    • InChI Key： VIOBLZMEZRNYRR-XDFZRXKSSA-N
    • SMILES： O[C@]12CC[C@H](C3=COC(C=C3)=O)[C@@]1(C)CC[C@@H]1[C@@]3(C=O)CC[C@@H](C[C@]3(CC[C@@H]21)O)OC(C)=O

Computed Properties

  • Exact Mass: 458.23000
  • Monoisotopic Mass: 458.23045342g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 4
  • Complexity: 939
  • 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: 1.8
  • Topological Polar Surface Area: 110?2

Experimental Properties

  • PSA: 114.04000
  • LogP: 3.10660

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