U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C23H34O8S
Molecular Weight 470.576
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIGOXIGENIN 3-O-SULFATE

SMILES

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

InChI

InChIKey=YYVDTOQCXXSRJD-KCZCNTNESA-N
InChI=1S/C23H34O8S/c1-21-7-5-15(31-32(27,28)29)10-14(21)3-4-17-18(21)11-19(24)22(2)16(6-8-23(17,22)26)13-9-20(25)30-12-13/h9,14-19,24,26H,3-8,10-12H2,1-2H3,(H,27,28,29)/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
DIGOXIGENIN 3-O-SULFATE
Common Name English
CARD-20(22)-ENOLIDE, 12,14-DIHYDROXY-3-(SULFOOXY)-, (3.BETA.,5.BETA.,12.BETA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
155929109
Created by admin on Sat Dec 16 09:46:51 GMT 2023 , Edited by admin on Sat Dec 16 09:46:51 GMT 2023
PRIMARY
CAS
82680-11-3
Created by admin on Sat Dec 16 09:46:51 GMT 2023 , Edited by admin on Sat Dec 16 09:46:51 GMT 2023
PRIMARY
FDA UNII
ZA62C2LB6X
Created by admin on Sat Dec 16 09:46:51 GMT 2023 , Edited by admin on Sat Dec 16 09:46:51 GMT 2023
PRIMARY