Basic information
- Standard SMILES
CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccc(O)cc1- InChIKey
PBDROKLULCIDPL-WNKDLFHOSA-N- Molecular formula
- C31H34O13
- Average molar mass
- 614.6 g/mol
- Monoisotopic mass
- 614.19994115
Overview
Paeonidanin C has been reported in Paeonia lactiflora with data available.
Names & identifiers
- Preferred name
- Paeonidanin C
- IUPAC
- [(1S,3S,6S,8S,9S)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl 4-hydroxybenzoate
Names & synonyms
PAEONIDANIN C((1S,3S,6S,8S,9S)-1-((2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo(4.3.0.03,9)nonan-9-yl)methyl 4-hydroxybenzoate[(1S,3S,6S,8S,9S)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl 4-hydroxybenzoateRefChem:1695761181222-81-0CHEMBL1078414
Database identifiers
- ChEMBL
CHEMBL1078414
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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