N-Deacetyllappaconitine
Basic information
- CAS
11033-64-0- Standard SMILES
CCN1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)C34C1C(C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC- InChIKey
VSUODASNSRJNCP-WGVBKJPXSA-N- Molecular formula
- C30H42N2O7
- Average molar mass
- 542.7 g/mol
- Monoisotopic mass
- 542.29920168
Overview
N-Deacetyllappaconitine has been reported in Aconitum barbatum with data available.
Names & identifiers
- Preferred name
- N-Deacetyllappaconitine
- IUPAC
- [(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
- English name
- N-deacetyllappaconitine
- Molecular formula
- C30H42N2O7
- Molecular weight
- 542.66
Names & synonyms
N-Deacetyllappaconitine11033-64-0RefChem:163192((2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl) 2-aminobenzoateN-Deacetyl LappaconitineLappaconitine, deacetyl-4-AnthraniloyllappaconineLappaconine, 4-(2-aminobenzoate)PuberanidineDEACETYLLAPPACONITINE (N-)(+)-N-Deacetyllappaconitine20-Ethyl-1α,14α,16β-trimethoxyaconitane-4,8,9-triol 4-(2-aminobenzoate)
Show more names
Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-(2-aminobenzoate), (1α,14α,16β)-
Database identifiers
- CAS
11033-64-0
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Melting point
- 218 · 218-220 °C(Solv: methanol (67-56-1))
- Boiling point
- 650.9 · 650.9±55.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 12.56 · 12.56±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Applications
Uses(+)-N-Deacetyllappaconitine is a compound similar to (+)-Lappaconitine (L175850), a potential antitumor agent agent that induces HL-60 differentiation and apoptosis with analgesic activity as well.
Additional notes
DefinitionChEBI: Puberanidine is a diterpene alkaloid. It is functionally related to an aconitane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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