O(sup 1)-Methyllappaconidine
Basic information
- CAS
23943-93-3- Standard SMILES
CCN1CC2(O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(C(O)C23)C14- InChIKey
PTILZYWJYHNZDS-UHFFFAOYSA-N- Molecular formula
- C23H37NO6
- Average molar mass
- 423.5 g/mol
- Monoisotopic mass
- 423.2620879
Overview
20-Ethyl-1,14,16-trimethoxyaconitane-4,6,8-triol has been reported in Aconitum septentrionale, Aconitum lycoctonum, and other organisms with data available.
Names & identifiers
- Preferred name
- O(sup 1)-Methyllappaconidine
- IUPAC
- 11-ethyl-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,18-triol
- English name
- LAPPACONINE
- Molecular formula
- C23H37NO6
- Molecular weight
- 423.54
Names & synonyms
O(sup 1)-Methyllappaconidine11-ethyl-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,18-triol11-ethyl-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-8,13,18-triolRefChem:1093479BRN 004571320-ethyl-1,14,16-trimethoxyaconitane-4,6,8-triol20-Ethyl-1-alpha,14-alpha,16-beta-trimethoxyaconitane-4,8,9-triolAconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, (1-alpha,14-alpha,16-beta)-4-21-00-02850 (Beilstein Handbook Reference)DTXSID50946767LAPPACONINELappaconine, 10 mM in DMSO
Show more names
Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, (1α,14α,16β)-(3S,6S,6AS,7S,7aS,8S,9R,10S,11aS,12S,12aR,14S)-1-ethyl-6,8,10-trimethoxydecahydro-11aH-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-3,7a,11a(4H,7H)-triol
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 736
Physicochemical properties
- Boiling point
- 539.8 · 539.8±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 12.76 · 12.76±0.70(Predicted)
Chemistry & industry
Applications
DescriptionLappaconine is a new derivative of norditerpenoid alkaloids.
UsesLappaconine is a diterpenoid alkaloid. Lappaconine can be used for α-hydroxylation of β-oxo esters[1].
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Compound notes
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