CAS Registry Number®
315-22-0
CAS Name
Monocrotaline
Molecular Formula
C16H23NO6
Molecular Mass
325.36
Compound Properties
-
Melting Point (1)
197-198 °C (decomp)
-
Density (2)
1.35 g/cm³
Source(s)
- (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)
- (2) Stoeckli-Evans, Helen; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry, (1979), B35(1), 231-4, CAplus
Other Names and Identifiers
InChI
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/s1
InChIKey
InChIKey=QVCMHGGNRFRMAD-XFGHUUIASA-N
SMILES
O=C1O[C@]2([C@@]3(N(CC2)CC=C3COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[H])[H]
Canonical SMILES
O=C1OC2CCN3CC=C(COC(=O)C(O)(C)C(O)(C)C1C)C32
Other Names for this Substance
- 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)-
- Monocrotaline
- 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
- MeSH ID: D016686
Deleted or Replaced CAS Registry Numbers
30331-79-4, 48197-27-9
