Basic information
- CAS
520-55-8- Standard SMILES
CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23- InChIKey
ZVBPCOQJPAOXMI-AGMGMWSQSA-N- Molecular formula
- C18H25NO7
- Average molar mass
- 367.4 g/mol
- Monoisotopic mass
- 367.16310214
Names & identifiers
- Preferred name
- (3r,4s,5r,13Ar,13br)-5-hydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,10,12,13,13a,13b-decahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-4-yl acetate
- IUPAC
- [(1R,4R,5S,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate
- English name
- Sericine hydrochlride
- Molecular formula
- C18H25NO7
- Molecular weight
- 367.39
Names & synonyms
[(1R,4R,5S,6R,16R)-6-Hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate(3r,4s,5r,13ar,13br)-5-hydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,10,12,13,13a,13b-decahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-4-yl acetateSpectabiline (Senecio)CHEMBL1987428NSC-89934NCI60_041997NS0012736020-Norcrotalanan-11, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13.alpha.,14.alpha.)-SpectabilineSericine hydrochlrideSpectabiline hydro chloride2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4-(acetyloxy)-4,5,8,10,12,13,13a,13b-octahydro-5-hydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-
Database identifiers
- CAS
520-55-8- PubChem CID
- 259727
- ChEMBL
CHEMBL1987428- Nikkaji
- J327.993F
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 674
Physicochemical properties
- Boiling point
- 557.2 · 557.2±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 11.93 · 11.93±0.60(Predicted)
Chemistry & industry
Applications
DescriptionThis alkaloid from Ravenia spectabilis (Syn. Lemonia spectabilis) crystallizes as the monohydrate, m.p. 98~9°C. The base is slightly 1aevorotatory with [α]D ~ 5.9° (CHC13) and gives a crystalline picrate, m.p. 198°C (dec.). The structure has been derived from spectroscopic data, particularly the fragmentation pattern of the mass spectrum.
Suppliers6 total
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陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
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Compound notes
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