Senecionine N-oxide

C₁₈H₂₅NO₆CAS 13268-67-2351.40 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Lactone Quaternary ammonium

Properties

Molecular formula: C₁₈H₂₅NO₆
Molar mass: 351.40 g/mol
Exact mass: 351.1682 Da
logP: 1.21Crippen estimate
Polar surface area: 95.9 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 0
Stereocentres: R, R, R, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H300+H310+H330 Fatal if swallowed, in contact with skin or if inhaled33.3% of notifiers
H300 Fatal if swallowed33.3% of notifiers
H301 Toxic if swallowed66.7% of notifiers
H310 Fatal in contact with skin33.3% of notifiers
H330 Fatal if inhaled33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

13268-67-2

SMILES

C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23

InChIKey

PLGBHVNNYDZWGZ-GPUZEBNTSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-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)-
Senecionan-11,16-dione, 12-hydroxy-, 4-oxide
[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-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)-[partial]-
Senecionine oxide
NSC 106677

Work with Senecionine N-oxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Seneciphylline N-oxide38710-26-868 % similar Acetylseneciphylline N-oxide123844-00-860 % similar Senecionine130-01-860 % similar Seneciphylline480-81-939 % similar Acetylseneciphylline90341-45-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-beta-Hoglu(Obzl)-OH218943-30-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook