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Details

Stereochemistry ABSOLUTE
Molecular Formula C41H64O13
Molecular Weight 764.9391
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Digitoxin

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])CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

InChI

InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

HIDE SMILES / InChI
Molecular Formula C41H64O13
Molecular Weight 764.9391
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:39:41 UTC 2023
Edited
by admin
on Fri Dec 15 16:39:41 UTC 2023
Record UNII
E90NZP2L9U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Digitoxin
EP   HSDB   INN   MART.   MI   ORANGE BOOK   USP   USP-RS   VANDF   WHO-DD   WHO-IP  
INN  
Official Name English
TRADIGAL
Common Name English
CRYSTODIGIN
Code English
DIGIMERCK
Common Name English
DIGITOXINUM [HPUS]
Common Name English
UNIDIGIN
Common Name English
CARD-20(22)-ENOLIDE, 3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-
Common Name English
(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE
Common Name English
DIGITALIN, CRYSTALLINE
Common Name English
DIGITOXIN [WHO-IP]
Common Name English
DIGITOXIN [MI]
Common Name English
DIGITOXIN [EP MONOGRAPH]
Common Name English
DIGITOXIN [JAN]
Common Name English
(3.BETA.,5.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXAPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE
Common Name English
DIGITOXOSIDE
Common Name English
Digitoxin [WHO-DD]
Common Name English
DIGITOXIN [USP IMPURITY]
Common Name English
DIGITOPHYLLIN
Common Name English
DIGITOXINUM
HPUS   WHO-IP LATIN  
Common Name English
GLUCODIGIN
Common Name English
DIGITOXIN [ORANGE BOOK]
Common Name English
DIGITOXIN [USP MONOGRAPH]
Common Name English
DIGITOXIN [HSDB]
Common Name English
DIGITOXIN [USP-RS]
Common Name English
DIGOXIN IMPURITY A [EP IMPURITY]
Common Name English
DIGITOXINUM [WHO-IP LATIN]
Common Name English
DIGITOXIN [VANDF]
Common Name English
digitoxin [INN]
Common Name English
NSC-7529
Code English
PURPURID
Common Name English
3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-5.BETA.-CARD-20(22)-ENOLIDE
Systematic Name English
LANATOXIN
Common Name English
CRISTAPURAT
Common Name English
Classification Tree Code System Code
CFR 21 CFR 862.3300
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
WHO-VATC QC01AA04
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
FDA ORPHAN DRUG 205005
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
FDA ORPHAN DRUG 149601
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
NCI_THESAURUS C471
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
NCI_THESAURUS C78322
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
WHO-ATC C01AA04
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
LIVERTOX 306
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
FDA ORPHAN DRUG 149701
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
Code System Code Type Description
HSDB
215
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
RXCUI
3403
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY RxNorm
MERCK INDEX
m4452
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY Merck Index
CHEBI
145796
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
DRUG CENTRAL
881
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
INN
1547
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
DRUG BANK
DB01396
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
EPA CompTox
DTXSID0022933
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
WHO INTERNATIONAL PHARMACOPEIA
DIGITOXIN
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY Description: A white or almost white, microcrystalline powder; odourless.Solubility: Practically insoluble in water; slightly soluble in ethanol (~750 g/l) TS.Category: Cardiotonic.Storage: Digitoxin should be kept in a well-closed container, protected from light.Additional information: CAUTION: Digitoxin is extremely poisonous and should be handled with care.Requirements: Definition. Digitoxin contains not less than 95.0% and not more than 105.0% of C41H64O13, calculated with reference to the dried substance.
FDA UNII
E90NZP2L9U
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
CAS
71-63-6
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
ChEMBL
CHEMBL254219
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
PUBCHEM
441207
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
SMS_ID
100000092778
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
DAILYMED
E90NZP2L9U
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
CHEBI
28544
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
NCI_THESAURUS
C2634
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
MESH
D004074
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
ECHA (EC/EINECS)
200-760-5
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
NSC
7529
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
WIKIPEDIA
DIGITOXIN
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
IUPHAR
6782
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
RS_ITEM_NUM
1199002
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
EVMPD
SUB07133MIG
Created by admin on Fri Dec 15 16:39:41 UTC 2023 , Edited by admin on Fri Dec 15 16:39:41 UTC 2023
PRIMARY
Related Record Type Details
CYTOCHROME P450 3A5
METABOLIC ENZYME -> SUBSTRATE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
Related Record Type Details
Structure of Digoxin
PARENT -> IMPURITY
Related Record Type Details
Structure of Digitoxin
ACTIVE MOIETY
NIH
NCATS
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DISCLAIMER
HHS VULNERABILITY DISCLOSURE
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