Coumingine
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Basic information
- CAS
26241-81-6- Standard SMILES
C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]21C- InChIKey
LSUIBLFFCBWTAR-ZSTRPFQBSA-N- Molecular formula
- C29H47NO6
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.34033822
Names & identifiers
- Preferred name
- Coumingine
- IUPAC
- [(2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
- English name
- Coumingine
- Molecular formula
- C29H47NO6
- Molecular weight
- 505.69
Names & synonyms
CoumingineCoumingine [MI]UNII-346WGQ8GOR346WGQ8GOR26241-81-63-Hydroxy-3-methylbutanoic acid (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl esterButanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester((2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl) 3-hydroxy-3-methylbutanoate[(2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoateRefChem:128259SCHEMBL5082160DTXSID601043265
Show more names
3-Hydroxy-3-methylbutyric acid [(2S,4bα,8aβ,10aα)-7-[(E)-2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]tetradecahydro-1,1,4aβ,8α-tetramethyl-9-oxophenanthren-2β-yl] esterButanoic acid, 3-hydroxy-3-methyl-, (2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester
Q27256336
Database identifiers
- CAS
26241-81-6- PubChem CID
- 20054879
- DTXSID
DTXSID601043265- UNII
- 346WGQ8GOR
- Nikkaji
- J16.936F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 890
Physicochemical properties
- Melting point
- 142 ° · 142°
- alpha
- 20 · D20 -70°
- Boiling point
- 596.1 · 596.1±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 14.43 · 14.43±0.29(Predicted)
- FDA UNII
- 346 WGQ8GOR · 346WGQ8GOR
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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