(8alpha)-9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol
Basic information
- CAS
519-13-1- Standard SMILES
CN1C[C@](O)(CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21- InChIKey
KCHBNRCSCHMJFD-ZBFHGGJFSA-N- Molecular formula
- C16H18N2O2
- Average molar mass
- 270.33 g/mol
- Monoisotopic mass
- 270.13682782
Overview
penniclavine has been reported in Balansia epichloe, Claviceps paspali, and other organisms with data available.
Names & identifiers
- Preferred name
- (8alpha)-9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol
- IUPAC
- (6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
- English name
- PENNICLAVINE
- Molecular formula
- C16H18N2O2
- Molecular weight
- 270.33
Names & synonyms
PenniclavinePenniclavin519-13-128Z5OY3SFAJ13.978EDTXSID301020153Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8alpha)-(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo(4,3-fg)quinolin-9-olRefChem:1050735DTXCID001477999
Show more names
9,10-Didehydro-8α-hydroxy-6-methylergoline-8-methanolErgoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8α)-
(8alpha)-9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanolUNII-28Z5OY3SFAorb31418959,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanolTN11495NS00094398Q156339298beta-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8alpha-ol
Database identifiers
- CAS
519-13-1
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 59.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Melting point
- 219 °C · 219 °C (decomp)(Solv: acetone (67-64-1))
- Boiling point
- 509.1 · 509.1±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.04 · 13.04±0.20(Predicted)
- FDA UNII
- 28 Z5OY3SFA · 28Z5OY3SFA
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Compound notes
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