Hydramacroside A
Basic information
- CAS
161161-66-6- Standard SMILES
C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21- InChIKey
RUFLRJSDVWBAIK-ANTYXGBGSA-N- Molecular formula
- C28H36O12
- Average molar mass
- 564.6 g/mol
- Monoisotopic mass
- 564.22067658
Overview
RN given for (3R-(3alpha(S*),4abeta,5alpha,6beta))-isomer; isolated from the leaves of Hydrangea macrophylla; structure in first source
Names & identifiers
- Preferred name
- Hydramacroside A
- IUPAC
- (3R,4aS)-5-ethenyl-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
- English name
- hydramacroside A
- Molecular formula
- C28H36O12
- Molecular weight
- 564.58
Names & synonyms
Hydramacroside A161161-66-6RefChem:146981(3R,4aS)-5-ethenyl-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-oneSCHEMBL29425946DTXSID20936458(3R,4aS)-5-Ethenyl-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-glucopyranoside5-Ethenyl-3-[4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl hexopyranoside1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-3-[(4S)-4-hydroxy-6-(4-hydroxyphenyl)-2-oxohexyl]-, (3R,4aS,5R,6S)-
Database identifiers
- CAS
161161-66-6- PubChem CID
- 197692
- DTXSID
DTXSID20936458
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 915
Physicochemical properties
- Boiling point
- 883.2 · 883.2±65.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 10.07 · 10.07±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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