Renejix: CDMO with expertise in small molecule oral dosage, delivery tech, and multi-modality manufacturing.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

1 Others

otherSolutions
1 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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