Basic information
- CAS
142569-83-3- Standard SMILES
COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
PHSXNKUCYFWOAY-OKNYKLPDSA-N- Molecular formula
- C28H34O16
- Average molar mass
- 626.6 g/mol
- Monoisotopic mass
- 626.18468499
Overview
Berchemolide has been reported in Berchemia floribunda and Berchemia racemosa with data available.
Names & identifiers
- Preferred name
- Berchemolide
- IUPAC
- 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
- English name
- berchemolide
- Molecular formula
- C28H32O16
- Molecular weight
- 624.55
Names & synonyms
Berchemolide142569-83-3DTXSID101620873-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxybenzoic acid3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acidRefChem:119050DTXCID90845784-({6-O-[4-(beta-D-Glucopyranosyloxy)-3-methylbenzoyl]-beta-D-glucopyranosyl}oxy)-3-methoxybenzoic acidBenzoic acid, 4-((6-O-(4-(beta-D-glucopyranosyloxy)-3-methoxybenzoyl)-beta-D-glucopyranosyl)oxy)-3-methoxy-, intramol. 1,6''-ester
Database identifiers
- CAS
142569-83-3- PubChem CID
- 3083363
- DTXSID
DTXSID10162087
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 251 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 953
Physicochemical properties
- Boiling point
- 959.331 · 959.331±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.499 · 1.499±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.444 · 12.444±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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