Cas no 6078-59-7 (Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)-)

Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)- structure
6078-59-7 structure
Product Name:Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)-
CAS No:6078-59-7
MF:C27H38O7
MW:474.58642911911
CID:506076
PubChem ID:22455
Update Time:2025-04-19

Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)- Chemical and Physical Properties

Names and Identifiers

    • Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)-
    • [(3S,5R,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
    • DIGOXIGENIN-3,12-DIACETATE(RG)
    • 3,12-Diacetyldigoxigenin
    • 3,12-Diacetyl-digoxingenin
    • Diacetyldigoxigenin
    • digitoxigenin
    • Digoxigenin diacetate
    • Inchi： 1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21?,22?,23-,25+,26+,27+/m1/s1
    • InChI Key： PERJXZOIRVHGPJ-UDSAXXSYSA-N
    • SMILES： O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)[C@@H](CC1[C@@]3(C)CC[C@@H](C[C@H]3CCC21)OC(C)=O)OC(C)=O

Computed Properties

  • Exact Mass: 474.26200
  • Monoisotopic Mass: 474.26175355g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 5
  • Complexity: 926
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 99.1?2

Experimental Properties

  • Melting Point: 223°C
  • PSA: 99.13000
  • LogP: 3.71670

Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)- Security Information

  • Hazardous Material transportation number：UN 2811
  • Hazard Category Code： 26/27/28
  • Safety Instruction： 23-36/37/39-45
  • Hazardous Material Identification： T+
  • HazardClass：6.1(b)
  • PackingGroup：III
  • Safety Term：6.1(b)
  • Packing Group：III
  • Packing Group：III
  • Hazard Level：6.1(b)

Card-20(22)-enolide,3,12-bis(acetyloxy)-14-hydroxy-, (3b,5b,12b)- Related Literature

Related Categories

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