11-Ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Basic information
- CAS
26000-17-9- Standard SMILES
CCN1CC2(CO)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14- InChIKey
YOTUXHIWBVZAJQ-UHFFFAOYSA-N- Molecular formula
- C25H41NO7
- Average molar mass
- 467.6 g/mol
- Monoisotopic mass
- 467.28830265
Overview
Lycoctonine has been reported in Aconitum finetianum, Aconitum brachypodum, and other organisms with data available.
Names & identifiers
- Preferred name
- 11-Ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
- IUPAC
- 11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
- English name
- lycoctonine
- Molecular formula
- C25H41NO7
- Molecular weight
- 467.6
Names & synonyms
26000-17-9acetyllycoctonineNSC268791CHEMBL1975737SCHEMBL30350391FL65620PD118175Aconitane-7, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1.alpha.,6.beta.,14.alpha.,16.beta.)-(16S)-20-Ethyl-4-(hydroxymethyl)-1α,6β,14α,16-tetramethoxyaconitane-7,8-diolAconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1α,6β,14α,16β)-
Database identifiers
- CAS
26000-17-9- PubChem CID
- 99924
- ChEMBL
CHEMBL1975737
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 814
Physicochemical properties
- Melting point
- 143 ° · 143°
- alpha
- 20 · D20 +53° (ethanol)
- Boiling point
- 570.07 °C · 570.07°C (rough estimate)
- Density
- 1.1756 · 1.1756 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 12.3 · 12.30±0.70(Predicted)
- FDA UNII
- 0 GLX1UNC80 · 0GLX1UNC80
Chemistry & industry
Applications
UsesLycoctonine is a diterpene alkaloid. Lycoctonine interacts the sodium channel, affects the heart and central nervous system, exhibits analgesic, anti-inflammatory, anti-epileptic and cardiovascular activities[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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