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Chemistry

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Also known as: 38710-26-8, Spartioidine n-oxide, (1r,4e,7r,17r)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, Chebi:136427, Dtxsid301016605, Mfcd20260632

Molecular Formula

C₁₈H₂₃NO₆

Molecular Weight

349.4 g/mol

InChI Key

COHUFMBRBUPZPA-HPHFTHPTSA-N

(1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0,]heptadec-11-en-14-ium-14-olate is a natural product found in Jacobaea persoonii with data available.

1 2D Structure

Seneciphylline N-Oxide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H23NO6/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

2.1.3 InChI Key

COHUFMBRBUPZPA-HPHFTHPTSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 38710-26-8

2. Spartioidine N-oxide

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

4. Chebi:136427

5. Dtxsid301016605

6. Mfcd20260632

7. Seneciphylline N-oxide , Hplc Grade

8. Akos032948620

9. Zinc100058143

10. (15e)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione 4 Oxide

11. (15e)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione N-oxide

12. Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy-, 4-oxide

13. (3e,6r,14ar,14br)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9h-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione

2.3 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃NO₆
Molecular Weight	349.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	349.15253745 g/mol
Monoisotopic Mass	349.15253745 g/mol
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1