Basic information
- CAS
22226-73-9- Standard SMILES
COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4C2)CCN1C- InChIKey
HOKJTANZNWKSDE-KYJUHHDHSA-N- Molecular formula
- C39H44N2O7
- Average molar mass
- 652.8 g/mol
- Monoisotopic mass
- 652.31485175
Names & identifiers
- Preferred name
- (1S,15S)-6,20,21,22,26-pentamethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19(34),20,22,25,27,32-dodecaene
- IUPAC
- (1S,15S)-6,20,21,22,26-pentamethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19(34),20,22,25,27,32-dodecaene
- English name
- THALRUGOSAMININE
- Molecular formula
- C39H44N2O7
- Molecular weight
- 652.78
Names & synonyms
THALRUGOSAMININE5-O-MethylthalisopineO,O-DiMethylthalisopidine12'-O-Methylthaligosinine2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido[2',3':17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-9,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)- (9CI)
Database identifiers
- CAS
22226-73-9- PubChem CID
- 100258
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Melting point
- 163 · 163-166℃
- Boiling point
- 732.8 · 732.8±60.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 7.56 · 7.56±0.20(Predicted)
Chemistry & industry
Applications
UsesThalrugosaminine is a new benzylisoquinoline alkaloid from the Thalictrum foliolosum and displays antioxidant and antiproliferative activity.
Suppliers37 total
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Related reactions
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Compound notes
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