Basic information
- CAS
145898-93-7- Standard SMILES
CC12CC(COC(=O)C3C=C(O)C(O)C(O)C3)(O[C@@]1(COC(=O)c1ccc(O)c(O)c1O)O[C@@]13COc4occ(c41)C3)[C@@H](O)[C@@H]2O- InChIKey
PRUKRWUTUBERIO-IFPUPTAISA-N- Molecular formula
- C30H32O16
- Average molar mass
- 648.6 g/mol
- Monoisotopic mass
- 648.16903493
Overview
Galloyloxypaeoniflorin has been reported in Paeonia obovata, Medicago truncatula, and other organisms with data available.
Names & identifiers
- Preferred name
- Galloyloxypaeoniflorin
- IUPAC
- [(3S,5R,6S)-3-[[(1R)-5,7-dioxatricyclo[4.2.1.03,9]nona-3,6(9)-dien-1-yl]oxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate
- English name
- galloyloxypaeoniflorin
- Molecular formula
- C30H32O16
- Molecular weight
- 648.57
Names & synonyms
GalloyloxypaeoniflorinGalloyl-oxypaeoniflorin145898-93-7Galloyloxy-paeoniflorin[(3S,5R,6S)-3-[[(1R)-5,7-dioxatricyclo[4.2.1.03,9]nona-3,6(9)-dien-1-yl]oxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate((3S,5R,6S)-3-(((1R)-5,7-dioxatricyclo(4.2.1.03,9)nona-3,6(9)-dien-1-yl)oxy)-5,6-dihydroxy-4-methyl-1-((3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)-2-oxabicyclo(2.2.1)heptan-3-yl)methyl 2,3,4-trihydroxybenzoateRefChem:142207SCHEMBL28340546DTXSID20932713(3-[(1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yl)oxy]-5,6-dihydroxy-4-methyl-1-{[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxy]methyl}-2-oxabicyclo[2.2.1]heptan-3-yl)methyl 2,3,4-trihydroxybenzoate[(3S,5R,6S)-3-{[(1aR)-1H-3,4-Dioxacyclobuta[cd]pentalen-1a(2H)-yl]oxy}-5,6-dihydroxy-4-methyl-1-{[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyl)oxy]methyl}-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoatebeta-D-Glucopyranoside, tetrahydro-5-hydroxy-5b(((4-hydroxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-(3,4,5-trihydroxybenzoate), (1aR-(1aalpha,3beta,3aalpha,5alpha,5aalpha,5balpha))-
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 255 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,280
Physicochemical properties
- Boiling point
- 936.9 · 936.9±65.0 °C(Predicted)
- Density
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- pka
- 7.84 · 7.84±0.25(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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