Secogalioside
Basic information
- CAS
61774-57-0- Standard SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O- InChIKey
PSTHWEAXBIXPRZ-LGMONBIRSA-N- Molecular formula
- C17H24O12
- Average molar mass
- 420.4 g/mol
- Monoisotopic mass
- 420.1267762
Overview
Secogalioside is a glycoside.
Names & identifiers
- Preferred name
- Secogalioside
- IUPAC
- methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
- English name
- (1S,8R)-1α-(β-D-Glucopyranosyloxy)-4aα,5,6,8,9,9aα-hexahydro-8-hydroxy-6β,9β-epoxy-1H-pyrano[3,4-d]oxepine-4-carboxylic acid methyl ester
- Molecular formula
- C17H24O12
- Molecular weight
- 420.37
Names & synonyms
Secogalioside61774-57-0methyl (1S,2S,3S,7S,9S,11R)-11-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylateC11674CHEBI:9074DTXSID00332075(1S,8R)-1alpha-(beta-D-Glucopyranosyloxy)-4aalpha,5,6,8,9,9aalpha-hexahydro-8-hydroxy-6beta,9beta-epoxy-1H-pyrano[3,4-d]oxepine-4-carboxylic acid methyl esterQ27108261Methyl (1S,4aS,6S,8R,9S,9aS)-1-(beta-D-glucopyranosyloxy)-8-hydroxy-4a,5,6,8,9,9a-hexahydro-1H-6,9-epoxypyrano[3,4-d]oxepine-4-carboxylate(1S,8R)-1α-(β-D-Glucopyranosyloxy)-4aα,5,6,8,9,9aα-hexahydro-8-hydroxy-6β,9β-epoxy-1H-pyrano[3,4-d]oxepine-4-carboxylic acid methyl ester6,9-Epoxy-1H-pyrano[3,4-d]oxepin-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,5,6,8,9,9a-hexahydro-8-hydroxy-, methyl ester, (1S,4aS,6S,8R,9S,9aS)-
Database identifiers
- CAS
61774-57-0- PubChem CID
- 443355
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Boiling point
- 676.739 · 676.739±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.657 · 1.657±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.05 · 12.050±0.60(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Secogalioside is a glycoside.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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