Othonnine
Basic information
- CAS
119565-25-2- Standard SMILES
CCC1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(C(C)C)[C@H]1O)[C@@H]23- InChIKey
PHBXHCOARFTKGZ-PGJZFTLKSA-N- Molecular formula
- C18H27NO6
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.18383758
Names & identifiers
- Preferred name
- Othonnine
- IUPAC
- (1R,5R,16R)-6-ethyl-5,6-dihydroxy-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
- English name
- Othonnine
- Molecular formula
- C18H27NO6
- Molecular weight
- 353.41
Names & synonyms
Othonnine119565-25-217,18-Dinorcrotalanan-11,15-dione, 12-ethyl-14,19-dihydro-12,13-dihydroxy-19-methyl-, (12xi,13beta)-RefChem:168709(1R,5R,16R)-6-ethyl-5,6-dihydroxy-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione(4r,13ar,13br)-5-ethyl-4,5-dihydroxy-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dioneorb2279315DTXSID20923005AKOS0407361902H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione,5-ethyl-4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3-(1-methylethyl)-,(5R,13aR,13bR)- (9CI)T1262515-Ethyl-4,5-dihydroxy-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Show more names
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 5-ethyl-4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3-(1-methylethyl)-, (5R,13aR,13bR)- (9CI)
Database identifiers
- CAS
119565-25-2- PubChem CID
- 189677
- DTXSID
DTXSID20923005
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 588
Physicochemical properties
- Boiling point
- 559.1 · 559.1±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.17 · 12.17±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…