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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H36O5
Molecular Weight 416.5503
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-ACETYLDIGITOXIGENIN

SMILES

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)[C@@]1(C)CC[C@@H](C2)OC(C)=O

InChI

InChIKey=WJOGTCZNZPHODB-WQFRYHCKSA-N
InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H36O5
Molecular Weight 416.5503
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:54:09 GMT 2023
Edited
by admin
on Sat Dec 16 07:54:09 GMT 2023
Record UNII
1HY0Q0QZ61
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-ACETYLDIGITOXIGENIN
MI  
Common Name English
CARD-20(22)-ENOLIDE, 3-(ACETYLOXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-
Systematic Name English
DIGITOXIGENIN 3-ACETATE
Common Name English
3-ACETYLDIGITOXIGENIN [MI]
Common Name English
DIGITOXIGENIN ACETATE
Common Name English
3-O-ACETYLDIGITOXIGENIN
Common Name English
Code System Code Type Description
ECHA (EC/EINECS)
212-363-4
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY
CAS
808-19-5
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY
EPA CompTox
DTXSID001001536
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY
MERCK INDEX
m4451
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY Merck Index
PUBCHEM
10916723
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY
FDA UNII
1HY0Q0QZ61
Created by admin on Sat Dec 16 07:54:09 GMT 2023 , Edited by admin on Sat Dec 16 07:54:09 GMT 2023
PRIMARY