Cas no 663-95-6 (Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI))

Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI) structure
663-95-6 structure
Product Name:Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI)
CAS No:663-95-6
MF:C30H46O9
MW:550.680850505829
CID:505039
PubChem ID:20055381
Update Time:2025-04-19

Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI)
    • ACOVENOSIDE A
    • ACOVENOSIDE A(RG)
    • Acovenosid-A
    • Q27139260
    • 663-95-6
    • CHEMBL3391850
    • SCHEMBL1152589
    • 3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide
    • CHEBI:71022
    • 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-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
    • NS00042335
    • NSC116787
    • Card-20(22)-enolide,14-dihydroxy-, (1.beta.,3.beta.,5.beta.)-
    • 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-1,14-dihydroxy-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
    • NCI60_000386
    • NSC-116787
    • 4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-((2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-1,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
    • AKOS024319431
    • DTXSID601317559
    • SCHEMBL1152591
    • FT-0772728
    • Inchi： 1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1
    • InChI Key： DKYDBQQIQAPGMH-XGOVAQEESA-N
    • SMILES： O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C)[C@@H](C[C@@H](C[C@H]3CC[C@@H]21)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C)O1)O)OC)O)O

Computed Properties

  • Exact Mass: 550.31400
  • Monoisotopic Mass: 550.31418304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 4
  • Complexity: 1000
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 14
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 135?2

Experimental Properties

  • PSA: 134.91000
  • LogP: 2.08100

Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI) Security Information

  • Hazardous Material transportation number：UN 3172
  • Hazard Category Code： 23/24/25
  • Safety Instruction： 22-36/37/39-45
  • 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-[(6-deoxy-3-O-methyl-a-L-talopyranosyl)oxy]-1,14-dihydroxy-, (1b,3b,5b)- (9CI) Related Literature

Related Categories

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