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digoxigenin 3,12-diacetate

Go to external page http://purl.obolibrary.org/obo/CHEBI_63498

A steroid ester that is the 3,12-diacetyl derivative of digoxigenin.

Term info

Label

digoxigenin 3,12-diacetate

Synonyms
  • (3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide
database cross reference
Subsets

3_STAR

IUPAC NAME
(3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide [ IUPAC ]

charge

0

formula

C27H38O7

has obo namespace

chebi_ontology

has related synonym

Digoxigenin diacetate, 3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate, 3beta,12beta-diacetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide, 3,12-Diacetyldigoxigenin, Diacetyldigoxigenin

id

CHEBI:63498

inchi

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

inchikey

PERJXZOIRVHGPJ-SHSBHQNSSA-N

mass

474.58640

monoisotopicmass

474.26175

smiles

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