Basic information
- CAS
478-14-8- Standard SMILES
COc1cc2c(c(O)c1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2- InChIKey
GSPIMPLJQOCBFY-HNNXBMFYSA-N- Molecular formula
- C21H25NO5
- Average molar mass
- 371.4 g/mol
- Monoisotopic mass
- 371.1732729
Overview
Capaurine is an alkaloid.
Names & identifiers
- Preferred name
- (-)-Capaurine
- IUPAC
- (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol
- English name
- 13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)
- Molecular formula
- C21H25NO5
- Molecular weight
- 371.43
Names & synonyms
Capaurine(-)-Capaurine478-14-8(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-olDTXSID101317473(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-1-olRefChem:123260DTXCID801747285l-CapaurineNSC 4045322,3,9,10-Tetramethoxy-13a-alpha-berbin-1-ol6H-Dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-
Show more names
Nsc404532Resorufin Impurity 313A.alpha.-Berbin-1-ol, 2,3,9,10-tetramethoxy-13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy- (8CI)(13aS)-5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizin-1-ol(13aS)-5,8,13,13aα-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g]quinolizin-1-ol6H-Dibenzo[a,g]quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (13aS)-
6H-Dibenzo[a,g]quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (S)-13a|A-berbin-1-ol, 2,3,9,10-tetramethoxy-13aalpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-13a-alpha-Berbin-1-ol, 2,3,9,10-tetramethoxy-SCHEMBL679767CHEBI:3366CHEMBL478775orb1697967
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 505
Physicochemical properties
- Melting point
- 164 °C · 164 °C
- Boiling point
- 482 · 482.0±45.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 9.48 · 9.48±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Capaurine is an alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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