Monocrotaline
Properties
- Molecular formula
- C16H23NO6
- Molar mass
- 325.36 g/mol
- Exact mass
- 325.1525 Da
- Density
- 1.35 g/mL
- Melting point
- 197–198 °C (decomposes)
- logP
- -0.39Crippen estimate
- Polar surface area
- 96.3 Ų
- H-bond donors / acceptors
- 2 / 7
- Rotatable bonds
- 0
- Stereocentres
- R, R, R, R, Rin SMILES atom order
Identifiers
CAS number
315-22-0SMILES
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23InChIKey
QVCMHGGNRFRMAD-XFGHUUIASA-NInChI
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-
- 20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13α,14α)-
- 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine, 20-norcrotalanan-11,15-dione deriv.
- (3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
- Monocrotalin
- (-)-Monocrotaline
- 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, [3R-(3R*,4R*,5R*,13aR*,13bR*)]-
- NSC 28693
Work with Monocrotaline
Similar compounds
Senecionine130-01-851 % similar
Seneciphylline480-81-948 % similar
Acetylseneciphylline90341-45-042 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds