Cas no 465-14-5 (3-Epi-Digoxigenin)

3-Epi-Digoxigenin structure
3-Epi-Digoxigenin structure
Product Name:3-Epi-Digoxigenin
CAS No:465-14-5
MF:C23H34O5
MW:390.513067722321
CID:329746
PubChem ID:608640
Update Time:2024-02-29

3-Epi-Digoxigenin Chemical and Physical Properties

Names and Identifiers

    • Card-20(22)-enolide,3,12,14-trihydroxy-, (3a,5b,12b)- (9CI)
    • (3alpha,5beta,12beta)-3,12,14-trihydroxycard-20(22)-enolide
    • (3alpha,5beta,12beta,14xi)-3,12,14-trihydroxycard-20(22)-enolide
    • 3-epi-Digoxigenin
    • Card-20(22)-enolide, 3,12,14-trihydroxy-, (3alpha,5beta,12beta)-
    • 3-epidigoxigenin
    • Q27132658
    • KBioGR_001832
    • AKOS025247981
    • SpecPlus_000208
    • .delta.(20:22)-3-.beta.,12-.beta.,14,21-Tetrahydroxynorcholenic acid lactone
    • 5-.beta.-Card-20(22)-enolide, 3-.beta.,12-.beta.,14-trihydroxy-
    • Digoxigenine
    • KBio2_006359
    • SHIBSTMRCDJXLN-UHFFFAOYSA-N
    • Cardogenen-(20:22)-triol-(3.beta.,12,14)
    • KBioSS_001223
    • Spectrum_000743
    • KBio1_001248
    • 3,12,14-Trihydroxycard-20(22)-enolide
    • 3-.beta.,12,14-Trioxy-digen-(20:22)-olid
    • KBio2_001223
    • VS-12310
    • DivK1c_006304
    • 3,12,14-Trihydroxycard-20(22)-enolide-, (3.beta.,12.beta.)-
    • CHEBI:181806
    • 3-.beta.,12,14-Trioxy-carden-(20:22)-olid
    • DTXSID30859669
    • 3-.beta.,12-.beta.,14-Trihydroxy-card-20(22)-enolide
    • SCHEMBL4994463
    • Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta.,12.beta.)-
    • Spectrum4_001416
    • 465-14-5
    • FT-0603569
    • Spectrum5_000212
    • KBio2_003791
    • SW197220-3
    • 3-(3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
    • 3-(3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-uran-5-one
    • 3-Epi-Digoxigenin
    • Inchi： 1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1
    • InChI Key： SHIBSTMRCDJXLN-DYQFMBOASA-N
    • SMILES： O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@H](C[C@H]3CC[C@@H]21)O)O

Computed Properties

  • Exact Mass: 390.24062418g/mol
  • Monoisotopic Mass: 390.24062418g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 1
  • Complexity: 718
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 9
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 87

3-Epi-Digoxigenin Related Literature

  • 1. Unexpected formation and X-ray structure of tetramethyl 4,5-bis(dimethylamino)-2,3,6,7-tetra-azaocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate [C16H24N6O8] from bis(dimethylamino)acetylene and dimethyl diazomalonate
    Bernard Tinant,Jean-Paul Declercq,Maurice Van Meerssche,Alain Bouvy,Zdenek Janousek,Heinz G. Viehe J. Chem. Soc. Perkin Trans. 2 1985 1419
  • 2. Deprotonation reactions by transition-metal peroxo-complexes. Synthesis of aroylhydrazido- and aroylhydroxylamido-complexes of palladium and platinum and the crystal and molecular structures of [Pt(PPh3)2{NHNC(O)C6H4NO2-p}] and [Pt(PPh3)2{ONC(O)C6H5}]
    Pier Luigi Bellon,Sergio Cenini,Francesco Demartin,Mario Manassero,Maddalena Pizzotti,Francesca Porta J. Chem. Soc. Dalton Trans. 1980 2060

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