Basic information
- CAS
57377-42-1- Standard SMILES
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4- InChIKey
XGEAUXVPBXUBKN-UHFFFAOYSA-N- Molecular formula
- C36H38N2O6
- Average molar mass
- 594.7 g/mol
- Monoisotopic mass
- 594.27298694
Names & identifiers
- Preferred name
- 6,6'-Dimethoxy-2,2'-dimethylberbaman-7,12-diol
- IUPAC
- 20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol
- English name
- Krukovine
- Molecular formula
- C36H38N2O6
- Molecular weight
- 594.7
Names & synonyms
57377-42-1NSC2515346,6'-Dimethoxy-2,2'-dimethyl-9',10',11',12',13',14'-hexadehydro-9',10',11',12',13',14'-hexahydroberbaman-7,12-diol6,6'-dimethoxy-2,2'-dimethylberbaman-7,12-diolCHEMBL1976284DTXSID80972877XGEAUXVPBXUBKN-UHFFFAOYSA-NNSC 251534(1'.BETA.)-6,2'-DIMETHYLBERBAMAN-7,12-DIOL6,6'-Dimethoxy-2,2'-dimethyl-9',10',11',12',13',14'-hexadehydro-9',10',11',12',13',14'-hexahydroberbaman-7,12-diol #Krukovine(1'R)-6,6'-Dimethoxy-2,2'-dimethylberbaman-7,12-diol
Show more names
16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-12,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-4,17-dimethyl-, (4aR,16aR)- (9CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 948
Physicochemical properties
- Boiling point
- 706.5 · 706.5±60.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- pka
- 9.38 · 9.38±0.20(Predicted)
Chemistry & industry
Applications
DescriptionThis alkaloid has been discovered, as a major component, in the extract from Abuta spendida where it occurs with aromoline and homoaromoline. Chemical and spectroscopic studies have given the above bisbenzylisoquinoline structure for krukovine.
OccurrenceThe root stems of Pycnarrhena longifolia yield this bisbenzylisoquinoline alkaloid.
Suppliers1 total
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Related reactions
0 records
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Compound notes
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