Hydrangenoisde A
Basic information
- CAS
74474-42-3- Standard SMILES
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CC(=O)CCc2ccc(O)cc2)O1- InChIKey
BAKYVUHOODEWGV-UHFFFAOYSA-N- Molecular formula
- C31H40O13
- Average molar mass
- 620.6 g/mol
- Monoisotopic mass
- 620.24689133
Overview
HYDRANGENOISDE A has been reported in Hydrangea serrata, Hydrangea macrophylla, and Hydrangea chinensis with data available.
Names & identifiers
- Preferred name
- Hydrangenoisde A
- IUPAC
- methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- English name
- (2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-2H-pyran-5-carboxylic acid methyl ester
- Molecular formula
- C31H40O13
- Molecular weight
- 620.65
Names & synonyms
HYDRANGENOISDE A74474-42-3Hydrangenoside AMLS000863591MEGxp0_001323CHEMBL1606388ACon0_000916ACon1_001114DTXSID60331069HMS2269B15NSC360033NSC-360033
Show more names
(2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-2H-pyran-5-carboxylic acid methyl ester2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[[(2S,6S)-tetrahydro-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxo-2H-pyran-2-yl]methyl]-, methyl ester, (2S,3R,4S)-
NCGC00169664-01SMR000440695BRD-A48195961-001-01-4Methyl 3-ethenyl-2-(hexopyranosyloxy)-4-({6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylate
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 818.7 · 818.7±65.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 9.97 · 9.97±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…