Tiqueside
Basic information
- CAS
99759-19-0- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
GUSVHVVOABZHAH-OPZWKQDFSA-N- Molecular formula
- C39H64O13
- Average molar mass
- 740.9 g/mol
- Monoisotopic mass
- 740.43469209
Overview
tiqueside has been reported in Trigonella foenum-graecum with data available.
Names & identifiers
- Preferred name
- Tiqueside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- TIQUESIDE
- Molecular formula
- C39H64O13
- Molecular weight
- 740.92
Names & synonyms
Tiqueside99759-19-0TiquesidaCP-888181AW8P77HKJCP-88,818beta-tigogenin cellobiosidetiquesidumRefChem:933096(2S,3R,4S,5S,6R)-2-((2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(25R)-5alpha-Spirostan-3beta-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Show more names
3-O-[β-D-glucopyranosyl-(1-->4)-β-D-glucopyranosyl]tigogenin(3beta,5alpha,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Tiqueside [USAN:INN]UNII-1AW8P77HKJTIQUESIDE [INN]Tiqueside (USAN/INN)TIQUESIDE [USAN]SCHEMBL114103CHEMBL4297143DTXSID70869343
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Boiling point
- 862.844 · 862.844±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.366 · 1.366±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.788 · 12.788±0.70(predicted)
- FDA UNII
- 1 AW8P77HKJ · 1AW8P77HKJ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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