12-Hydroxydihydrochelirubine
Basic information
- CAS
131984-77-5- Standard SMILES
COc1cc2c(c3c1-c1cc(O)c4cc5c(cc4c1N(C)C3)OCO5)OCO2- InChIKey
LEHAJESKGINQOW-UHFFFAOYSA-N- Molecular formula
- C21H17NO6
- Average molar mass
- 379.4 g/mol
- Monoisotopic mass
- 379.10558726
Overview
12-hydroxydihydrochelirubine is a benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position. It is functionally related to a chelirubine.
Names & identifiers
- Preferred name
- 12-Hydroxydihydrochelirubine
- IUPAC
- 15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-11-ol
- English name
- 12-hydroxydihydrochelirubine
- Molecular formula
- C21H17NO6
- Molecular weight
- 379.36278
Names & synonyms
12-Hydroxydihydrochelirubine131984-77-512-Hydroxychelirubine15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-11-ol5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-olC05193orb3024634CHEBI:15716DTXSID40331502TN10287[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-7-ol, 13,14-dihydro-5-methoxy-13-methyl-5-Methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-7-ol
Database identifiers
- CAS
131984-77-5- PubChem CID
- 440588
- DTXSID
DTXSID40331502- ChEBI
CHEBI:15716- Nikkaji
- J612.408I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
Chemistry & industry
Applications
Uses12-Hydroxychelirubine is a benzo[c]phenanthridine alkaloid found in Eschscholtzia californica[1].
Additional notes
DefinitionChEBI: 12-hydroxydihydrochelirubine is a benzophenanthridine alkaloid comprising dihydrochelirubine carrying a hydroxy substituent at the 12-position. It is functionally related to a chelirubine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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