(1R,4E,11S,17S)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
Basic information
- CAS
20361-77-7- Standard SMILES
C/C=C1\CC(C)C(C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@H]23- InChIKey
BTHCJHQOYFUIMG-ZEDKSUSISA-N- Molecular formula
- C18H27NO5
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.18892296
Names & identifiers
- Preferred name
- (1R,4E,11S,17S)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
- IUPAC
- (1R,4E,11S,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
- English name
- (1α,8β,12ξ,13ξ,15E)-1,2-Dihydro-12-hydroxysenecionan-11,16-dione
- Molecular formula
- C18H27NO5
- Molecular weight
- 337.41
Names & synonyms
(1R,4E,11S,17S)-4-Ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione(1alpha,8beta,12xi,13xi,15E)-1,2-Dihydro-12-hydroxysenecionan-11,16-dioneorb1991391SCHEMBL30455448DTXSID901020151AKOS040735391T125400(12xi,13xi)-12-Hydroxy-1alpha,8beta-1,2-dihydrosenecionan-11,16-dioneHastacine(1α,8β,12ξ,13ξ,15E)-1,2-Dihydro-12-hydroxysenecionan-11,16-dione[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidenedodecahydro-6-hydroxy-5,6-dimethyl-, (3E,9aS,14aR,14bS)-
Database identifiers
- CAS
20361-77-7- PubChem CID
- 6442706
- DTXSID
DTXSID901020151- Nikkaji
- J16.067I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 560
Physicochemical properties
- Boiling point
- 539.6 · 539.6±50.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 12.83 · 12.83±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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