Structure via PubChem · Public domain (PubChem)
Chemical data
- Formula
- C35H46O20
- Molecular weight
- 786.7 g/mol
- IUPAC name
- [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
- InChIKey
- FSBUXLDOLNLABB-ISAKITKMSA-N
- XLogP
- -2.1
- Polar surface area
- 324 Ų
- H-bond donors
- 12
- H-bond acceptors
- 20
- Formal charge
- 0
via PubChem
Drug data · ChEMBL
- Max clinical phase
- Phase 1
- Molecule type
- Oligosaccharide
via ChEMBL · EBI
Wikidata facts
- Mass
- 786.258243872
Show 4 more facts
- found in taxon
- Ligustrum vulgare
- chemical formula
- C₃₅H₄₆O₂₀
- isomeric SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/c3ccc(c(c3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCc5ccc(c(c5)O)O)O)O)O)O
- canonical SMILES
- O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5
Sources (1)
via Wikidata · CC0