Structure via PubChem · Public domain (PubChem)
Chemical data
- Formula
- C28H38O6
- Molecular weight
- 470.6 g/mol
- IUPAC name
- (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
- SMILES
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
- InChIKey
- DBRXOUCRJQVYJQ-CKNDUULBSA-N
- XLogP
- 3.8
- Polar surface area
- 96.4 Ų
- H-bond donors
- 2
- H-bond acceptors
- 6
- Formal charge
- 0
via PubChem
Wikidata facts
- Subclass of
- Withanolides
- Mass
- 470.266838936
Show 4 more facts
- chemical formula
- C₂₈H₃₈O₆
- isomeric SMILES
- O=C/1O[C@H](CC(=C\1CO)\C)[C@@H](C)[C@H]6CC[C@@H]4[C@]6(C)CC[C@@H]3[C@]5(C(=O)\C=C/[C@H](O)[C@]52O[C@@H]2C[C@H]34)C
- found in taxon
- Iochroma gesnerioides
- canonical SMILES
- O=C1OC(CC(=C1CO)C)C(C)C2CCC3C4CC5OC65C(O)C=CC(=O)C6(C)C4CCC23C
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