Cas no 467-53-8 (Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI))

Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI) structure
467-53-8 structure
Product Name:Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI)
CAS No:467-53-8
MF:C28H40O7
MW:488.61300945282
CID:330021
PubChem ID:118984349
Update Time:2025-04-19

Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI)
    • 11,15-dioxo-12,20-epoxypregn-5-en-3-yl 2,6-dideoxy-3-O-methylhexopyranoside
    • Diginin
    • 739BW6AP3Y
    • 3.BETA.-(DIGINOSYLOXY)-12.ALPHA.,20.ALPHA.-EPOXY-14.BETA.,17.ALPHA.-PREGN-5-ENE-11,15-DIONE
    • PREGN-5-ENE-11,15-DIONE, 3-((2,6-DIDEOXY-3-O-METHYL-D-LYXO-HEXOPYRANOSYL)OXY)-12,20-EPOXY-, (3.BETA.,12.ALPHA.,14.BETA.,17.ALPHA.,20S)-
    • EINECS 207-391-9
    • DIGININ [MI]
    • Q27266160
    • UNII-739BW6AP3Y
    • 467-53-8
    • DTXSID40963640
    • Inchi： 1S/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3/t13-,14+,16-,17-,18+,20+,21?,22-,23+,24-,26+,27-,28+/m0/s1
    • InChI Key： WOLJVUSLKTUJMB-CQVXBPKBSA-N
    • SMILES： O1[C@@H](C)[C@H]2CC([C@@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C([C@@H]1[C@@]32C)=O)OC1C[C@H]([C@H]([C@@H](C)O1)O)OC)=O

Computed Properties

  • Exact Mass: 488.27740361g/mol
  • Monoisotopic Mass: 488.27740361g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 2
  • Complexity: 688
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 5.7
  • Topological Polar Surface Area: 91.3?2

Experimental Properties

  • Melting Point: Indistinct melting range: 155-183°
  • Specific Rotation: D14 -223° (c = 2.3 in chloroform)

Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI) Related Literature

Related Categories

467-53-8 (Pregn-5-ene-11,15-dione,3-[(2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosyl)oxy]-12,20-epoxy-, (3b,12a,14b,17a,20S)- (9CI)) Related Products

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