Basic information
- CAS
2447-72-5- Standard SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2CN(C)CCc3c([nH]c4ccccc34)C(=O)C[C@H]12- InChIKey
RODCMQNDIKIJPO-JQFCIGGWSA-N- Molecular formula
- C22H26N2O4
- Average molar mass
- 382.5 g/mol
Names & identifiers
- Preferred name
- methyl (4S,8S,9S)-8,11-dimethyl-2-oxo-7-oxa-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),5,15,17,19-pentaene-5-carboxylate
- IUPAC
- methyl (4S,8S,9S)-8,11-dimethyl-2-oxo-7-oxa-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),5,15,17,19-pentaene-5-carboxylate
- English name
- (4S,4aS,15aS)-4,4a,5,6,7,8,13,14,15,15a-Decahydro-4,6-dimethyl-14-oxopyrano[4',3':8,9]azecino[5,4-b]indole-1-carboxylic acid methyl ester
- Molecular formula
- C22H26N2O4
- Molecular weight
- 382.45
Names & synonyms
SCHEMBL309697362447-72-5Picraphylline(4S,4aS,15aS)-4,4a,5,6,7,8,13,14,15,15a-Decahydro-4,6-dimethyl-14-oxopyrano[4',3':8,9]azecino[5,4-b]indole-1-carboxylic acid methyl esterPyrano[4',3':8,9]azecino[5,4-b]indole-1-carboxylic acid, 4,4a,5,6,7,8,13,14,15,15a-decahydro-4,6-dimethyl-14-oxo-, methyl ester, (4S,4aS,15aS)- (9CI)
Database identifiers
- CAS
2447-72-5- Nikkaji
- J20.417J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Melting point
- 255 °C · 255°C
- Boiling point
- 559.9 · 559.9±50.0 °C(Predicted)
- Density
- 1.198 · 1.198±0.06 g/cm3(Predicted)
- pka
- 15.1 · 15.10±0.60(Predicted)
Chemistry & industry
Applications
DescriptionIsolated from the flowers of Picralima nitida Stapf., this base has [α]20D - 37° (CHCI3) and gives an ultraviolet spectrum in EtOH with absorption maxima at 238 and 313 mil. The structure has been elucidated by spectroscopic methods.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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