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Synopsis

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Chemistry

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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