monocrotaline
(1R,4R,5S,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Also Known As: monocrotaline|Crotaline|Monocrotalin|KST-1A4247|NCI-C56462|NCI60_002351|Retronecine cyclic 2,3,4-trimethylglutarate|A 6080|12.beta.,13.alpha.,14.alpha.-trimethylcrotal-1-enine|(1R,4R,5S,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione|(3r,4s,5r,13ar,13br)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione|(14R)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione|14,13-dihydroxy(13.alpha.,14.alpha.)-20-norcrotalanan-11,15-dione|20-Norcrotalanan-11, 14,19-dihydro-12,13-dihydroxy-, (13.alpha.,14.alpha.)-|[2,4-gh]pyrrolizine-2,6(3H)-dione,(4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino-|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)-
| Molecular Formula | C16H23NO6 |
|---|---|
| Molecular Weight | 325.15253 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 96.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 0 |
| Exact Mass | 325.15253 |
| Monoisotopic Mass | 325.15253 |
| Heavy Atoms | 23 |
| Complexity | 575.0 |
Chemical Identifiers
| CAS Number | 36337-52-7 |
|---|---|
| SMILES | C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)O)(C)O |
| InChIKey | QVCMHGGNRFRMAD-RKWGGURWSA-N |
Product Overview
monocrotaline (CAS 36337-52-7), with molecular formula C16H23NO6 and molecular weight 325.15253 g/mol. IUPAC: (1R,4R,5S,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione.
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