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

Details

Stereochemistry ABSOLUTE
Molecular Formula C41H64O14
Molecular Weight 780.9385
Optical Activity UNSPECIFIED
Defined Stereocenters 21 / 21
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NEODIGOXIN

SMILES

[H][C@@]1(C[C@H](O)[C@H](O[C@@]2([H])C[C@H](O)[C@H](O[C@@]3([H])C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]4CC[C@@]5(C)[C@]([H])(CC[C@]6([H])[C@]5([H])C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

InChI

InChIKey=LTMHDMANZUZIPE-TUIWDEEUSA-N
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
NEODIGOXIN
Common Name English
DIGOXIN IMPURITY G [EP IMPURITY]
Common Name English
CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-ARABINO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12,14-DIHYDROXY-, (3.BETA.,5.BETA.,12.BETA.)-
Systematic Name English
3.BETA.-((2,6-DIDEOXY-.BETA.-D-ARABINO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE
Systematic Name English
Code System Code Type Description
CAS
96386-77-5
Created by admin on Sat Dec 16 18:19:35 GMT 2023 , Edited by admin on Sat Dec 16 18:19:35 GMT 2023
PRIMARY
PUBCHEM
12940972
Created by admin on Sat Dec 16 18:19:35 GMT 2023 , Edited by admin on Sat Dec 16 18:19:35 GMT 2023
PRIMARY PUBCHEM
FDA UNII
LAG64AW52Y
Created by admin on Sat Dec 16 18:19:35 GMT 2023 , Edited by admin on Sat Dec 16 18:19:35 GMT 2023
PRIMARY
CAS
55576-67-5
Created by admin on Sat Dec 16 18:19:35 GMT 2023 , Edited by admin on Sat Dec 16 18:19:35 GMT 2023
NO STRUCTURE GIVEN