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Also known as: 13268-67-2, 12-hydroxysenecionan-11,16-dione 4-oxide, Chebi:52070, Nsc106677, Senecionine oxide, (1r,4z,6r,7r,17r)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Molecular Formula

C₁₈H₂₅NO₆

Molecular Weight

351.4 g/mol

InChI Key

PLGBHVNNYDZWGZ-GPUZEBNTSA-N

senecionine N-oxide is a natural product found in Dorobaea pimpinellifolia, Senecio gallicus, and other organisms with data available.

1 2D Structure

Senecionine N-Oxide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

2.1.2 InChI

InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

2.1.3 InChI Key

PLGBHVNNYDZWGZ-GPUZEBNTSA-N

2.1.4 Canonical SMILES

CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C

2.1.5 Isomeric SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13268-67-2

2. 12-hydroxysenecionan-11,16-dione 4-oxide

3. Chebi:52070

4. Nsc106677

5. Senecionine Oxide

6. (1r,4z,6r,7r,17r)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

7. Senecionine, N-oxide

8. Senecionin-n-oxid

9. Nsc 106677

10. Chembl471683

11. Dtxsid901016615

12. Senecionine N-oxide , Hplc Grade

13. Hy-n6637

14. Mfcd01750097

15. Akos037515349

16. Nsc-106677

17. Cs-0062870

18. E80698

19. Senecionan-11,16-dione, 12-hydroxy-, 4-oxide

20. Q27104786

21. (1,6)dioxacyclododecino(2,3,4-gh)pyrrolizine-3,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3z,5r,6r,14ar,14br)-

22. (5r,6r,9a1r,14ar,z)-3-ethylidene-6-hydroxy-5,6-dimethyl-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-12h-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅NO₆
Molecular Weight	351.4 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	351.16818752 g/mol
Monoisotopic Mass	351.16818752 g/mol
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	656
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1