Desrhamnosylverbascosaponin
Basic information
- CAS
186000-04-4- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)CC[C@]54C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
GIJQICBKLQJFPY-CSBHDFSNSA-N- Molecular formula
- C48H78O17
- Average molar mass
- 927.1 g/mol
- Monoisotopic mass
- 926.52390102
Overview
Desrhamnosylverbascosaponin has been reported in Verbascum phlomoides and Verbascum densiflorum with data available.
Names & identifiers
- Preferred name
- Desrhamnosylverbascosaponin
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
DesrhamnosylverbascosaponinE8W7XS4JWX186000-04-4(3beta,4alpha)-13,28-Epoxy-23-hydroxyolean-11-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-6-deoxy-beta-D-galactopyranosidebeta-D-Galactopyranoside, (3beta,4alpha)-13,28-epoxy-23-hydroxyolean-11-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-6-deoxy-(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-5-HYDROXY-2-(((1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(HYDROXYMETHYL)-4,5,9,13,20,20-HEXAMETHYL-24-OXAHEXACYCLO(15.5.2.01,18.04,17.05,14.08,13)TETRACOS-15-EN-10-YL)OXY)-6-METHYL-3-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYOXAN-4-YL)OXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL(3.BETA.,4.ALPHA.)-13,28-EPOXY-23-HYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.)-13,28-EPOXY-23-HYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 267 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 9
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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