methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Basic information
- CAS
15401-60-2- Standard SMILES
C=CC1C(C[C@@H]2c3cc(O)c(O)cc3CCN2C(C)=O)C(C(=O)OC)=CO[C@H]1OC1OC(CO)C(O)C(O)C1O- InChIKey
QISXROCIXKXUPS-NNZOFUMNSA-N- Molecular formula
- C27H35NO12
- Average molar mass
- 565.6 g/mol
- Monoisotopic mass
- 565.21592555
Names & identifiers
- Preferred name
- methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- IUPAC
- methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- English name
- AIDS031406
- Molecular formula
- C27H35NO12
- Molecular weight
- 565.57
Names & synonyms
NSC603972NSC 6039722H-Pyran-5-carboxylic acid, 4-(((1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl)methyl)-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-Ipecosid2H-Pyran-5-carboxylic acid, 4-[[(1R)-2-acetyl-1,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquinolinyl]methyl]-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-, methyl ester, (2S)-methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateSCHEMBL19742947DTXSID40934895NSC-6039722H-Pyran-5-carboxylic acid,2,3,4-tetrahydro-6,7-dihydroxy-1-isoquino- linyl)methyl]-3-ethenyl-2-(.beta.D-glucopyranosyloxy)-3,4 -dihydro-, methyl ester, [2S-[2.alpha.,3.beta.,4.beta.(S*) ]]-methyl (2S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylateMethyl (2S)-4-{[(1R)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-(hexopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 960
Physicochemical properties
- Melting point
- 175 °C · 175 °C (approx)
- Boiling point
- 821.6 · 821.6±65.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 9.53 · 9.53±0.40(Predicted)
- form
- Solid
- color
- Off-white to light yellow
Chemistry & industry
Applications
UsesIpecoside is an alkaloid isolated from Psychotria[1].
Additional notes
DefinitionChEBI: Ipecoside is a terpene glycoside.
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