(4aS,5R,6S)-6-((3,6-Di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one
Basic information
- CAS
87686-79-1- Standard SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2ccccc2)OC=C2C(=O)OCC[C@H]21- InChIKey
SABFJVXXJPRXKP-CFWZQYDDSA-N- Molecular formula
- C40H44O20
- Average molar mass
- 844.8 g/mol
- Monoisotopic mass
- 844.24259379
Overview
Scabraside is a glycoside.
Names & identifiers
- Preferred name
- (4aS,5R,6S)-6-((3,6-Di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one
- IUPAC
- [(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Names & synonyms
87686-79-1RefChem:1050467(4aS,5R,6S)-6-((3,6-Di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-oneScabraside[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoateSCHEMBL29655361CHEBI:81381DTXSID6010077321H,3H-Pyrano(3,4-c)pyran-1-one, 6-((3,6-di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-C17918Q27155319(4aS,5R,6S)-5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside
Show more names
5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(hexopyranosyloxy)-2-hydroxybenzoyl]hexopyranoside
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 17
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,580
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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