Basic information
- CAS
24204-36-2- Standard SMILES
CO[C@H]1CC=C2CCN3CCCc4cc5c(cc4[C@]23C1)OCO5- InChIKey
SBKWDDFZATZPLR-KXBFYZLASA-N- Molecular formula
- C19H23NO3
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.1677936
Overview
3-Epi-schelhammericine has been reported in Phelline, Athrotaxis laxifolia, and other organisms with data available.
Names & identifiers
- Preferred name
- (1S,20S)-20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,17-tetraene
- IUPAC
- (1S,20S)-20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,17-tetraene
- English name
- 3-Epischelhammericine
- Molecular formula
- C19H23NO3
- Molecular weight
- 313.39
Names & synonyms
NSC166070CHEMBL486621NSC-16607024204-36-2B602425K093C-Homoerythrinan,6-didehydro-3-methoxy-15,16-[methylenebis(oxy)]-, (3.beta.)-Alkaloid SP-EAlkaloid PC-IV3-Epischelhammericine(11bS)-1,5,6,12,13,14-Hexahydro-13β-methoxy-2H,4H-[1,3]dioxolo[4,5-h]indolo[7a,1-a][2]benzazepine2H,4H-[1,3]Dioxolo[4,5-h]indolo[7a,1-a][2]benzazepine, 1,5,6,12,13,14-hexahydro-13-methoxy-, (11bS,13S)-
Database identifiers
- CAS
24204-36-2- PubChem CID
- 296196
- ChEMBL
CHEMBL486621- Nikkaji
- J16.381C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 30.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
Chemistry & industry
Applications
DescriptionThis epimer of schelhammericine occurs in Phelline comosa. The structure has been deduced from spectroscopic data, particularly from the NMR and mass spectra.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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