Swertiamacroside
Basic information
- CAS
128585-97-7- Standard SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
VMCOATNLXZKVSB-JRQIJAMCSA-N- Molecular formula
- C21H28O13
- Average molar mass
- 488.4 g/mol
- Monoisotopic mass
- 488.15299094
Overview
Swertiamacroside has been reported in Forsythia viridissima with data available.
Names & identifiers
- Preferred name
- Swertiamacroside
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- English name
- swertiamacroside
- Molecular formula
- C21H28O13
- Molecular weight
- 488.44
Names & synonyms
Swertiamacroside128585-97-71-O-Caffeoyl-O-rutinose ester1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateRefChem:186895
Database identifiers
- CAS
128585-97-7- PubChem CID
- 6443992
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 216 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 704
Physicochemical properties
- Boiling point
- 789.379 · 789.379±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.65 · 1.650±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.301 · 9.301±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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