Basic information
- CAS
40766-49-2- Standard SMILES
COc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
WVWHVRUHZISBHD-KMOWHULJSA-N- Molecular formula
- C27H39NO9
- Average molar mass
- 521.6 g/mol
Overview
Hammarbine has been reported in Malaxis paludosa and Hammarbya paludosa with data available.
Names & identifiers
- Preferred name
- [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
- IUPAC
- [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
- English name
- 4-(β-D-Glucopyranosyloxy)-3-methoxy-5-(3-methyl-2-butenyl)benzoic acid [(4R,5R)-1-azabicyclo[3.3.0]octan-4-yl]methyl ester
- Molecular formula
- C27H39NO9
- Molecular weight
- 521.59986
Names & synonyms
Hammarbine4-(β-D-Glucopyranosyloxy)-3-methoxy-5-(3-methyl-2-butenyl)benzoic acid [(4R,5R)-1-azabicyclo[3.3.0]octan-4-yl]methyl ester
Database identifiers
- CAS
40766-49-2- Nikkaji
- J16.506I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 790
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…