Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-
Basic information
- CAS
7096-96-0- Standard SMILES
CCC1NC2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3- InChIKey
LDBVYQSHIPCQPT-UHFFFAOYSA-N- Molecular formula
- C19H24N2O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.17869263
Overview
gelsedine has been reported in Gelsemium and Gelsemium elegans with data available.
Names & identifiers
- Preferred name
- Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-
- IUPAC
- 6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
- English name
- gelsedine
- Molecular formula
- C19H24N2O3
- Molecular weight
- 328.41
Names & synonyms
NSC71050NSC 71050(Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one,) 2'-ethyl-2',3',3'a, 4',8',8'a-hexahydro-1-methoxy-Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-, [2'R-(2'.alpha.,3'.alpha.,3'a.beta.,6'.alpha.,7'.alpha.,8'a.beta.)]-DihydrohumantenmineDTXSID70991259LDBVYQSHIPCQPT-UHFFFAOYSA-NNSC-71050ethyl-1'-methoxy-spiro[[?]-[?],3'-indoline]-2'-one[2'R-(2'.alpha.,3'.alpha.,3'a.beta.,6'.alpha.,7'.alpha.,8'a.beta.)]-2 '-Ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxyspiro[3H-indole-3,7'(6 'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one2'-Ethyl-1-methoxy-2',3',3'a,4',8',8'a-hexahydro-1'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one
Show more names
gelsedine(2'R,3S)-2'-Ethyl-2',3'β,3'aβ,4',8',8'aβ-hexahydro-1-methoxyspiro[3H-indole-3,7'(6'βH)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Boiling point
- 462.2 · 462.2±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 10.33 · 10.33±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…