K-Strophanthin-Beta

Synopsis, Chemistry

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Also known as: Beta-k-strophanthin, 560-53-2, K-strophanthin-beta, Strophanthin, K935s3t1oe, Chebi:80753

Molecular Formula

C₃₆H₅₄O₁₄

Molecular Weight

710.8 g/mol

InChI Key

FHIREUBIEIPPMC-SADZTDHOSA-N

FDA UNII

K935S3T1OE

-k-strophanthin is a natural product found in Maquira coriacea and Strophanthus kombe with data available.

1 2D Structure

K-Strophanthin-Beta

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

2.1.2 InChI

InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1

2.1.3 InChI Key

FHIREUBIEIPPMC-SADZTDHOSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O

2.1.5 Isomeric SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

K935S3T1OE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. K-strophanthin-beta

2. Kombetin

3. Strophosid

2.3.2 Depositor-Supplied Synonyms

1. Beta-k-strophanthin

2. 560-53-2

3. K-strophanthin-beta

4. Strophanthin

5. K935s3t1oe

6. Chebi:80753

7. Nsc-4320

8. (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde

9. Nsc 4320

10. Strophanthidin-glucocymarosid

11. Strophosid

12. Nsc-7670

13. Einecs 209-210-9

14. Strophanthidin-glucocymarosid [german]

15. Brn 0076510

16. Beta-strophanthobioside, Strophanthidin-3

17. Strophantin K (mixture)

18. Unii-k935s3t1oe

19. Chembl540506

20. Schembl6940151

21. Dtxsid00971387

22. Card-20(22)-enolide, 3-((2,6-dideoxy-4-o-.beta.-d-glucopyranosyl-3-o-methyl-.beta.-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)-

23. Zinc85902168

24. (3beta,5beta)-3-((2,6-dideoxy-4-o-beta-d -glucopyranosyl-3-o-methyl-beta-d -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide

25. 5-beta-card-20(22)-enolide, 3-beta-((2,6-dideoxy-4-o-beta-d-glucopyranosyl-3-o-methyl-beta-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-

26. K-strophanthin-beta; Card-20(22)-enolide, 3-((2,6-dideoxy-4-o-beta-d-glucopyranosyl-3-o-methyl-beta-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-

27. 5-18-05-00132 (beilstein Handbook Reference)

28. Q27149806

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₅₄O₁₄
Molecular Weight	710.8 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	710.35135639 g/mol
Monoisotopic Mass	710.35135639 g/mol
Topological Polar Surface Area	211 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1330
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1