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Chemistry

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Also known as: Senkirkin, Renardin, 2318-18-5, Neosenkirkine, Nsc-89945, X65p7v4lvj

Molecular Formula

C₁₉H₂₇NO₆

Molecular Weight

365.4 g/mol

InChI Key

HPDHKHMHQGCNPE-QLJRNOHWSA-N

FDA UNII

X65P7V4LVJ

senkirkine is a natural product found in Tussilago farfara, Senecio gallicus, and other organisms with data available.

1 2D Structure

Senkirkine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

2.1.2 InChI

InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1

2.1.3 InChI Key

HPDHKHMHQGCNPE-QLJRNOHWSA-N

2.1.4 Canonical SMILES

CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C

2.1.5 Isomeric SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C

2.2 Other Identifiers

2.2.1 UNII

X65P7V4LVJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Neosenkirkine

2. Senkirkine, (15e)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Senkirkin

2. Renardin

3. 2318-18-5

4. Neosenkirkine

5. Nsc-89945

6. X65p7v4lvj

7. Chebi:9111

8. Chembl470059

9. (1r,4z,6r,7r,11z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

10. Ac1nqz0b

11. 2,12-dihydroxy-4-methyl-11,16-dioxosenecionanium

12. Unii-x65p7v4lvj

13. Renardine (neutral) (van)

14. 4,8-secosenecionan-8,11,16-trione, 12-hydroxy-4-methyl-

15. Senkirkine (neutral) (van)

16. Ccris 557

17. Hsdb 3536

18. Senkirkine [iarc]

19. Senkirkine, Analytical Standard

20. Dtxsid4021266

21. 12-hydroxy-4-methyl-4,8-secosenecionan-8,11,16-trione

22. Mfcd01684247

23. Trans-15-ethylidene-12-beta-hydroxy-4,12-alpha,13-beta-trimethyl 8-oxo-4,8 Secosenec-1-enine

24. Hy-122509

25. Cs-0085930

26. Q27108274

27. (1r,4z,6r,7r)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-3,8,17-trione

28. 2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-3,8,17-trione, 4-ethylidene-7-hydroxy-6,7,14-trimethyl-, (1r,4z,6r,7r)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇NO₆
Molecular Weight	365.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	365.18383758 g/mol
Monoisotopic Mass	365.18383758 g/mol
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	652
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1