Ouabagenin

Synopsis, Chemistry

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Also known as: G-strophanthidin, 508-52-1, Ouabain genin, Chebi:71016, R2692w2t67, 3-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

Molecular Formula

C₂₃H₃₄O₈

Molecular Weight

438.5 g/mol

InChI Key

BXSABLKMKAINIU-QOHCMMFCSA-N

FDA UNII

R2692W2T67

1 2D Structure

Ouabagenin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

2.1.2 InChI

InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1

2.1.3 InChI Key

BXSABLKMKAINIU-QOHCMMFCSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(C(CC(C5)O)O)CO)O)O

2.1.5 Isomeric SMILES

C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O

2.2 Other Identifiers

2.2.1 UNII

R2692W2T67

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1 Beta,3 Beta,5,11 Alpha,14,19- Hexahydroxy-5 Beta-card-20(22)-enolide

2. G-strophanthidin

2.3.2 Depositor-Supplied Synonyms

1. G-strophanthidin

2. 508-52-1

3. Ouabain Genin

4. Chebi:71016

5. R2692w2t67

6. 3-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

7. 1beta,3beta,5,11alpha,14,19-hexahydroxy-5beta-card-20(22)-enolide

8. Nsc-97088

9. Unii-r2692w2t67

10. Nsc 97088

11. Brn 0060306

12. Ouabagenin, >=95%

13. Ouabagenin [mi]

14. 4-18-00-03554 (beilstein Handbook Reference)

15. Schembl643840

16. Chembl2068926

17. Dtxsid901026559

18. Card-20(22)-enolide, 1,3,5,11,14,19-hexahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-

19. Zinc13475048

20. 1-beta,3-beta,5,11-alpha,14,19-hexahydroxy-5-beta-card-20(22)-enolide

21. Q1724241

22. 5beta-card-20(22)-enolide, 1beta,3beta,5,11alpha,14,19-hexahydroxy-

23. 1.beta.,3.beta.,5,11.alpha.,14,19-hexahydroxy-5.beta.-20(22)-cardenolide

24. 5-beta-card-20(22)-enolide, 1-beta,3-beta,5,11-alpha,14,19-hexahydroxy-

25. Card-20(22)-enolide, 1,3,5,11,14,19-hexahydroxy-, (1-beta,3-beta,5-beta,11-alpha)-

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₄O₈
Molecular Weight	438.5 g/mol
XLogP3	0
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	438.22536804 g/mol
Monoisotopic Mass	438.22536804 g/mol
Topological Polar Surface Area	148 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	813
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1