Kumujantine
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Basic information
- CAS
116064-73-4- Standard SMILES
COc1cn2c(c3nc4c(OC)cccc4c1-3)CCCC2c1ncc(OC)c2c1[nH]c1c(OC)cccc12- InChIKey
MISIMKUOEHFILY-UHFFFAOYSA-N- Molecular formula
- C30H28N4O4
- Average molar mass
- 508.6 g/mol
- Monoisotopic mass
- 508.21105539
Overview
beta-carboline isolated from Picrasma quassioides (D. Don.) Benn. (Simaroubaceae); structure given in first source; MF: C30-H29-N4-O4
Names & identifiers
- Preferred name
- Kumujantine
- IUPAC
- 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-1,2,3,4-tetrahydroindolo[2,3-a]quinolizine
- English name
- kumujantine
- Molecular formula
- C30H28N4O4
- Molecular weight
- 508.57
Names & synonyms
Kumujantine116064-73-4Indolo(2,3-a)quinolizine, 4-(4,8-dimethoxy-9H-pyrido(3,4-b)indol-1-yl)-1,2,3,4-tetrahydro-7,11-dimethoxy-RefChem:1515284-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-1,2,3,4-tetrahydroindolo[2,3-a]quinolizineDTXSID00921903Indolo[2,3-a]quinolizine, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1,2,3,4-tetrahydro-7,11-dimethoxy- (9CI)
Database identifiers
- CAS
116064-73-4- PubChem CID
- 5489428
- DTXSID
DTXSID00921903
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 834
Physicochemical properties
- Boiling point
- 813.6 · 813.6±65.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 14.7 · 14.70±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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