1,2,3,4-Tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl)oxy)-7-isoquinolinyl)oxy)-7-isoquinolinol
Basic information
- CAS
2552-47-8- Standard SMILES
COc1cc2c(cc1Oc1c(Oc3c(O)c(OC)cc4c3C(CC(C)C)N(C)CC4)c(OC)cc3c1C(CC(C)C)N(C)CC3)C(CC(C)C)N(C)CC2- InChIKey
AFQDIEHIPKSXRL-UHFFFAOYSA-N- Molecular formula
- C45H65N3O6
- Average molar mass
- 744 g/mol
- Monoisotopic mass
- 743.4873368
Overview
Pilocereine is an aromatic ether.
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl)oxy)-7-isoquinolinyl)oxy)-7-isoquinolinol
- IUPAC
- 6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
- English name
- 6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4- dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihyd ro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H -isoquinolin-7-ol
- Molecular formula
- C45H65N3O6
- Molecular weight
- 744.01
Names & synonyms
PILOCEREINE2552-47-8PV5UF6M752NSC-21075RefChem:10519261,2,3,4-Tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-8-((1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinyl)oxy)-7-isoquinolinyl)oxy)-7-isoquinolinolPilocercineNSC210756-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol1-Isobutyl-8-((1-isobutyl-8-((1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinolUNII-PV5UF6M7521-ISOBUTYL-8-({1-ISOBUTYL-8-[(1-ISOBUTYL-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)OXY]-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL}OXY)-6-METHOXY-2-METHYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINOL
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Melting point
- 176.5 · 176.5-177°
- Boiling point
- 699.1 · 699.1±55.0 °C(Predicted)
- Density
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- pka
- 9.22 · 9.22±0.40(Predicted)
- FDA UNII
- 5 UF6M752 · PV5UF6M752
Chemistry & industry
Applications
DescriptionA constituent of the cactus Lophocereus Schottii, this alkaloid yields colourless crystals from AcOEt. The structure is that of a trimeric isoquinoline. A dihydro_x0002_chloride is obtained as the dihydrate, m.p. 228- 232°C (dec.); the diperchlorate has m.p. 214-7°C; the oxalate forms a crystalline dihydrate, m.p. 158-163°C (dec.) on rapid heating and m.p. 198- 200°C (dec.) on slow heating. The O-acetate has m.p. 186°C and the methyl ether exists in two forms as crystals from AcOEt, m.p. 133-5°C and crystals from hexane which melt at 92-105°C and again at I 53-5°C after intermediate solidification. The structure has been determined by chemical degradation and spectroscopic analysis.
Additional notes
DefinitionChEBI: Pilocereine is an aromatic ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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