Demethylalangiside
Basic information
- CAS
47763-23-5- Standard SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4cc(O)c(O)cc4[C@H]3C[C@H]21- InChIKey
ODZVWJRTEQQVCO-RJRDEGSCSA-N- Molecular formula
- C24H29NO10
- Average molar mass
- 491.5 g/mol
- Monoisotopic mass
- 491.17914612
Overview
Demethylalangiside is a glycoside.
Names & identifiers
- Preferred name
- Demethylalangiside
- IUPAC
- (1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
- English name
- 7-O-Demethylalangiside
- Molecular formula
- C24H29NO10
- Molecular weight
- 491.48776
Names & synonyms
Demethylalangiside47763-23-5DTXSID10332081(1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one(1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-14-oxa-10-azatetracyclo(8.8.0.02,7.012,17)octadeca-2,4,6,12-tetraen-11-oneRefChem:937780DTXCID60283175C118136H,8H-Benzo[a]pyrano[3,4-g]quinolizin-8-one, 12-ethenyl-11-(beta-D-glucopyranosyloxy)-5,11,12,12a,13,13a-hexahydro-2,3-dihydroxy-, (11S,12R,12aS,13aR)-AC1L9EMECHEBI:4394C24H29NO10
Show more names
7-O-Demethylalangiside(11S)-12α-Ethenyl-11β-(β-D-glucopyranosyloxy)-5,11,12,12aβ,13,13aβ-hexahydro-2,3-dihydroxy-6H,8H-benzo[a]pyrano[3,4-g]quinolizin-8-one
Q27106369(11S,12R,12aS,13aR)-12-Ethenyl-2,3-dihydroxy-8-oxo-5,11,12,12a,13,13a-hexahydro-6H,8H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-11-yl beta-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 852
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Chemistry & industry
Additional notes
DefinitionChEBI: Demethylalangiside is a glycoside.
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Compound notes
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