Basic information
- CAS
13289-20-8- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
KQBVSIZPUWODNU-ZJJDAITPSA-N- Molecular formula
- C35H52O14
- Average molar mass
- 696.8 g/mol
- Monoisotopic mass
- 696.33570633
Overview
Olitoriside has been reported in Erysimum cheiranthoides and Corchorus olitorius with data available.
Names & identifiers
- Preferred name
- Olitoriside
- IUPAC
- (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
- English name
- (3beta,5beta)-3-[(2,6-dideoxy-4--O-beta-D\-glucopyranosyl-beta-D\-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide
- Molecular formula
- C35H52O14
- Molecular weight
- 696.77898
Names & synonyms
Olitoriside13289-20-8DTXSID70275925RefChem:928174DTXCID90227289236-304-7(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeEINECS 236-304-7(3|A,5|A)-3-{[2,6-dideoxy-4-o-(|A-d-glucopyranosyl)-|A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide(3beta,5beta)-3-[(2,6-dideoxy-4--O-beta-D-glucopyranosyl-beta-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolideNS00122939(3beta,5beta)-3-((2,6-Dideoxy-4 O-beta-D -glucopyranosyl-beta-D -xylo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxocard-20(22)-enolide
Show more names
3β-[(4-O-β-D-Glucopyranosyl-2,6-dideoxy-β-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,310
Physicochemical properties
- Melting point
- 202 · 202-207 °C
- Boiling point
- 908.1 · 908.1±65.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 12.89 · 12.89±0.70(Predicted)
Chemistry & industry
Suppliers3 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…