β-Acetyldigoxin

CAS Registry Number®

5355-48-6

CAS Name

β-Acetyldigoxin

Molecular Formula

C43H66O15

Molecular Mass

822.98

Cite this Page

β-Acetyldigoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5355-48-6 (retrieved 2024-11-22) (CAS RN: 5355-48-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    170 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1

InChIKey

InChIKey=NREAGDHHMSOWKZ-DXJNJSHLSA-N

SMILES

O[C@@]12[C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC4)[H])(C[C@@H](O)[C@]1(C)[C@H](CC2)C=8COC(=O)C8)[H])[H]

Canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC(=O)C)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C

Other Names for this Substance

  • Card-20(22)-enolide, 3-[(O-4-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3β,5β,12β)-
  • Digoxin, 4′′′-acetate
  • (3β,5β,12β)-3-[(O-4-O-Acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide
  • β-Acetyldigoxin
  • Novodigal

View All

Deleted or Replaced CAS Registry Numbers

26257-18-1, 29026-23-1, 34212-05-0

CAS INSIGHTSTM
Targeted protein degrader structure, illustration