Aristotelinine
Basic information
- CAS
66833-16-7- Standard SMILES
CC1(C)NC2CC3(O)C(=Nc4ccccc43)C3(C)CC(O)C1CC23- InChIKey
JZECANPAOKDOSF-UHFFFAOYSA-N- Molecular formula
- C20H26N2O2
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.19942808
Overview
Aristotelinine has been reported in Aristotelia chilensis with data available.
Names & identifiers
- Preferred name
- Aristotelinine
- IUPAC
- 1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraene-10,19-diol
- English name
- (3S,13R)-1,2,3,4,4aα,5,11,11aα-Octahydro-2,2,5-trimethyl-3β,5β-ethano-10bH-pyrido[3,2-b]carbazole-10bβ,13-diol
- Molecular formula
- C20H26N2O2
- Molecular weight
- 326.43
Names & synonyms
Aristotelinine66833-16-7DTXSID003306171,14,14-trimethyl-3,13-diazapentacyclo(13.2.2.02,10.04,9.012,17)nonadeca-2,4,6,8-tetraene-10,19-diol1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraene-10,19-diolRefChem:114070DTXCID60281712SCHEMBL29574836NSC286327ARISTOTELININE B668273K009NSC-28632711b,13,13-Trimethyl-1,2,3,4,4a,5,6,11b-octahydro-6aH-5,3-(epiminomethano)benzo[a]carbazole-2,6a-diol
Show more names
(3S,13R)-1,2,3,4,4aα,5,11,11aα-Octahydro-2,2,5-trimethyl-3β,5β-ethano-10bH-pyrido[3,2-b]carbazole-10bβ,13-diol3,5-Ethano-10bH-pyrido[3,2-b]carbazole-10b,13-diol, 1,2,3,4,4a,5,11,11a-octahydro-2,2,5-trimethyl-, [3S-(3α,4aβ,5α,10bα,11aβ,13S*)]- (9CI)
3,2-b]carbazole-10b,13-diol, 1,2,3,4,4a,5,11,11a-octahydro-2,2,5-trimethyl-, [3S-(3.alpha.,4a.beta.,5.alpha.,10b.alpha.,11a.beta.,13S*)]-
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 602
Physicochemical properties
- Boiling point
- 493.378 · 493.378±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.423 · 1.423±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.349 · 12.349±0.70(predicted)
Chemistry & industry
Applications
OccurrenceAristotelinine is a minor alkaloid isolated from Aristotelia chilensis.
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Related reactions
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Compound notes
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