DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

Contact Supplier

Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

1 JP

otherSolutions
1 JP

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: Anhydrogitalin, Pseudodigitoxin, Bigitalin, 4562-36-1, Gitoxigenin 3-o-tridigitoxoside, Gitoksin

Molecular Formula

C₄₁H₆₄O₁₄

Molecular Weight

780.9 g/mol

InChI Key

LKRDZKPBAOKJBT-CNPIRKNPSA-N

FDA UNII

VOR2TD6SO4

gitoxin is a natural product found in Digitalis obscura, Digitalis parviflora, and other organisms with data available.

1 2D Structure

Gitoxin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

2.1.2 InChI

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

2.1.3 InChI Key

LKRDZKPBAOKJBT-CNPIRKNPSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

VOR2TD6SO4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 16alpha-gitoxin

2.3.2 Depositor-Supplied Synonyms

1. Anhydrogitalin

2. Pseudodigitoxin

3. Bigitalin

4. 4562-36-1

5. Gitoxigenin 3-o-tridigitoxoside

6. Gitoksin

7. Gitoxim

8. Vor2td6so4

9. Chebi:28503

10. 3beta-[2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide

11. Gitoxigenin-tridigitoxosid [german]

12. Gitoxigenin-tridigitoxosid

13. Einecs 224-934-5

14. Unii-vor2td6so4

15. Nsc 95099

16. Brn 0077015

17. Nsc-95099

18. Gitoxin [mi]

19. Gitoxin [who-dd]

20. Schembl309847

21. Chembl109317

22. Gitoxin, >=99% (hplc)

23. Dtxsid101017007

24. Lmst01120017

25. Zinc238809171

26. 3-[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

27. 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)-14,16-dihydroxy-, (3beta,5beta,16beta)-

28. Hy-136933

29. Cs-0135363

30. C08866

31. W-202805

32. Q27103741

33. Gitoxin, European Pharmacopoeia (ep) Reference Standard

34. Gitoxin, United States Pharmacopeia (usp) Reference Standard

35. (3.beta.,5.beta.,16.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)-14,16-dihydroxycard-20(22)-enolide

36. 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)-14,16.beta.-dihydroxy-5.beta.-card-20(22)-enolide

37. 3beta-[2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₁H₆₄O₁₄
Molecular Weight	780.9 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	780.42960671 g/mol
Monoisotopic Mass	780.42960671 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1