rel-(10xi,13xi,14xi,17xi)-5,14-dihydroxy-3-[({7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium-9-yl}acetyl)oxy]-19-oxocard-20(22)-enolide--bromide (1/1)
Chemical Structure Depiction of
rel-(10xi,13xi,14xi,17xi)-5,14-dihydroxy-3-[({7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium-9-yl}acetyl)oxy]-19-oxocard-20(22)-enolide--bromide (1/1)
rel-(10xi,13xi,14xi,17xi)-5,14-dihydroxy-3-[({7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium-9-yl}acetyl)oxy]-19-oxocard-20(22)-enolide--bromide (1/1)
Compound characteristics
| Compound ID: | 0449-0065 |
| Compound Name: | rel-(10xi,13xi,14xi,17xi)-5,14-dihydroxy-3-[({7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium-9-yl}acetyl)oxy]-19-oxocard-20(22)-enolide--bromide (1/1) |
| Molecular Weight: | 828.8 |
| Molecular Formula: | C42 H54 N O11 |
| Salt: | Br- |
| Smiles: | [H][C@@]12CCC3(C)C(CCC3([C@]2([H])CCC2(CC(CCC12C=O)OC(C[N+]1(C)C2CC(CC1C1C2O1)OC(C(CO)c1ccccc1)=O)=O)O)O)C1COC(C=1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.8266 |
| logD: | 0.8266 |
| logSw: | -2.865 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 131.598 |
| InChI Key: | DJYVEVBPIZVYGH-VSYARRLDSA-N |