Lanatoside C

Synopsis, Chemistry

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1 Analytical Solutions, 3 JP Standards, 2 Other Ref. Standards

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Also known as: Celanide, Celanid, Lanocide-c, Desacetyllanatoside, Nsc7533, 3-{[hexopyranosyl-(1->4)-3-o-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide

Molecular Formula

C₄₉H₇₆O₂₀

Molecular Weight

985.1 g/mol

InChI Key

JAYAGJDXJIDEKI-UHFFFAOYSA-N

lanatoside-C is a natural product found in Digitalis parviflora, Digitalis viridiflora, and other organisms with data available.

1 2D Structure

Lanatoside C

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

2.1.2 InChI

InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3

2.1.3 InChI Key

JAYAGJDXJIDEKI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Allocor

2. Cedilanid

3. Ceglunat

4. Celanide

5. Isolanid

6. Lanatigen C

7. Lanatoside C

8. Lanocide

2.2.2 Depositor-Supplied Synonyms

1. Celanide

2. Celanid

3. Lanocide-c

4. Desacetyllanatoside

5. Nsc7533

6. 3-{[hexopyranosyl-(1->4)-3-o-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide

7. Card-20(22)-enolide,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1.fwdarw.4)-o-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-

8. Mls002207214

9. Chembl110309

10. Schembl18223891

11. Dtxsid20860209

12. Lanatoside C (digoxin Impurity H)

13. Nsc119991

14. Akos026750171

15. Smp1_000175

16. Ncgc00166137-01

17. Ncgc00166137-02

18. Ls-15494

19. Nci60_041651

20. Smr001306767

21. Db-044235

22. Ft-0630440

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₇₆O₂₀
Molecular Weight	985.1 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	12
Exact Mass	984.49299481 g/mol
Monoisotopic Mass	984.49299481 g/mol
Topological Polar Surface Area	288 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1870
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	26
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1