Basic information
- CAS
86500-43-8- Standard SMILES
COCC12CN(C)[C@@H]3C4C(OC)[C@H]1C3(C(OC)CC2O)[C@@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)[C@@H]1[C@]4(OC)C(O)[C@@H]2OC- InChIKey
GPKLKIFNFCDMHE-URGHWBLCSA-N- Molecular formula
- C32H45NO10
- Average molar mass
- 603.7 g/mol
- Monoisotopic mass
- 603.30434663
Names & identifiers
- Preferred name
- [(2R,3R,5R,6S,8R,10R,17S)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
- IUPAC
- [(2R,3R,5R,6S,8R,10R,17S)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
- English name
- Aconitane-3,13,14,15-tetrol, 1,6,8,16-tetramethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,3α,6α,14α,15α,16β)-
- Molecular formula
- C32H45NO10
- Molecular weight
- 603.7
Names & synonyms
Aconitane-3,13,14,15-tetrol, 1,6,8,16-tetramethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,3α,6α,14α,15α,16β)-
Database identifiers
- CAS
86500-43-8- PubChem CID
- 55503
- DTXSID
DTXSID701006868
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Melting point
- 140 · 140-144 °C
- Boiling point
- 695.1 · 695.1±55.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 12.31 · 12.31±0.70(Predicted)
Chemistry & industry
Suppliers1 total
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Additional notes
DefinitionChEBI: Hokbusine A is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
Related reactions
0 records
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Compound notes
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