Basic information
- CAS
142741-30-8- Standard SMILES
CN1Cc2cc3c(cc2C2C(O)Cc4cc5c(cc4[C@H]21)OCO5)OCO3- InChIKey
UBPAYYJTLBZPSD-OJISFJIHSA-N- Molecular formula
- C20H19NO5
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.12632271
Overview
Isochelidonine has been reported in Chelidonium majus with data available.
Names & identifiers
- Preferred name
- Isochelidonine
- IUPAC
- (13S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-2,4(8),9,14,16(20),21-hexaen-24-ol
Names & synonyms
Isochelidonine142741-30-81,3-Benzodioxolo(5,6-c)(1,3)dioxolo(4,5-j)phenanthridin-12-ol, 4b,5,6,11b,12,13-hexahydro-5-methyl-, (4bS-(4balpha,11balpha,12beta))-(13S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo(11.11.0.02,10.04,8.014,22.016,20)tetracosa-2,4(8),9,14,16(20),21-hexaen-24-ol(13S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-2,4(8),9,14,16(20),21-hexaen-24-olRefChem:149165(+)-IsochelidonineIsochelidoninDTXSID20931620NS00094095(4bS)-5-Methyl-4b,5,6,11b,12,13-hexahydro-2H,9H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-12-ol5-Methyl-4b,5,6,11b,12,13-hexahydro-2H,9H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridin-12-ol
Database identifiers
- CAS
142741-30-8- PubChem CID
- 178666
- DTXSID
DTXSID20931620
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 560
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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