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3'''-O-acetyldigitoxin

Go to external page http://purl.obolibrary.org/obo/CHEBI_53773

A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end.

Term info

Label

3'''-O-acetyldigitoxin

Synonyms
  • 3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide
database cross reference
Subsets

3_STAR

IUPAC NAME
3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide [ IUPAC ]

INN
acetyldigitoxinum [ ChemIDplus ]

INN
acetyldigitoxin [ KEGG_DRUG ]

INN
acetildigitoxina [ ChemIDplus ]

charge

0

formula

C43H66O14

has obo namespace

chebi_ontology

has related synonym

Digitoxin 3'''-acetate, Acetyl-digitoxin-alpha, Acetylgitaloxin, alpha-Acetylgitaloxin, Desglucolanatoside A, acetyldigitoxinum, Acetylgitoxin, Acetyldiginatin, acetildigitoxina, acetyldigitoxin, alpha-Acetyldigitoxin, alpha-Monoacetyldigitoxin

id

CHEBI:53773

inchi

InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

inchikey

HPMZBILYSWLILX-UMDUKNJSSA-N

mass

806.97570

monoisotopicmass

806.44526

smiles

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1