Senecicannabine
Basic information
- CAS
81855-31-4- Standard SMILES
C[C@@H]1OC12C[C@]1(CO1)[C@@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13- InChIKey
LTFQUYMOUGXPEW-SAUXSIBXSA-N- Molecular formula
- C18H23NO7
- Average molar mass
- 365.4 g/mol
- Monoisotopic mass
- 365.14745207
Overview
Senecicannabine has been reported in Jacobaea cannabifolia with data available.
Names & identifiers
- Preferred name
- Senecicannabine
- IUPAC
- (13S,20S)-12-Hydroxy-15,20-dihydro-13,19:15,20-diepoxysenecionan-11,16-dione
- English name
- Senecicannabine
- Molecular formula
- C18H23NO7
- Molecular weight
- 365.38
Names & synonyms
SenecicannabineCCRIS 577981855-31-4Senecionan-11,16-dione, 15,20-dihydro-13,19:15,20-diepoxy-12-hydroxy-, (13-alpha,15-alpha,20S)-RefChem:182373LTFQUYMOUGXPEW-MFWDCRFISA-NSeneciocannabineorb1992419DTXSID801002271AKOS040734313T12417112-Hydroxy-15,20-dihydro-13,19:15,20-diepoxysenecionan-11,16-dione
Show more names
Dispiro[oxirane-2,3'(2'H)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-5'(4'H),2''-oxirane]-2',7'(6'H)-dione, 9',11',13',14',14'a,14'b-hexahydro-6'-hydroxy-3,6'-dimethyl-, (2S,2''S,3S,6'S,14'aR,14'bR)-
(13S,20S)-12-Hydroxy-15,20-dihydro-13,19:15,20-diepoxysenecionan-11,16-dione
Database identifiers
- CAS
81855-31-4- PubChem CID
- 158192
- DTXSID
DTXSID801002271
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 722
Physicochemical properties
- Boiling point
- 635.059 · 635.059±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.465 · 1.465±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.857 · 12.857±0.40(predicted)
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 1544
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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