Hunterioside
Grundinformationen
- CAS
156431-08-2- Standard-SMILES
C=CC1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)O)C1CC1NCCc2c1[nH]c1ccccc21- InChIKey
CTPVWRJHVRXFPI-UHFFFAOYSA-N- Summenformel
- C32H42N2O14
- Durchschnittliche Molmasse
- 678,7 g/mol
- Monoisotopische Masse
- 678,26360402
Überblick
a monoterpenoid indole alkaloid glycoside; isolated from Hunteria zeylanica; structure given in first source
Namen und Bezeichner
- Bevorzugter Name
- Hunterioside
- IUPAC
- 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
- Englischer Name
- hunterioside
- Summenformel
- C32H42N2O14
- Molmasse
- 678.69
Namen und Synonyme
Hunterioside156431-08-2RefChem:1469103-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acidDTXSID20935446(2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid (2S-(2alpha,3beta,4beta(R*)))-2H-Pyran-5-carboxylic acid, 3-ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-[(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxylic acid2H-Pyran-5-carboxylic acid, 3-ethenyl-2-[(6-O-α-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-3,4-dihydro-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (2S,3R,4S)- (9CI)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -4,2
- Polarare Oberfläche (TPSA)
- 253 Ų
- H-Brücken-Donoren
- 10
- H-Brücken-Akzeptoren
- 15
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.160
Physikochemische Eigenschaften
- Siedepunkt
- 961 · 961.0±65.0 °C(Predicted)
- Dichte
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 4.67 · 4.67±0.70(Predicted)
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