rel-(1R,3R,5S,11S,16R,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.1~7,16~.0~1,8~.0~5,17~.0~9,14~.0~14,18~]icosan-3-yl acetate
Chemical Structure Depiction of
rel-(1R,3R,5S,11S,16R,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.1~7,16~.0~1,8~.0~5,17~.0~9,14~.0~14,18~]icosan-3-yl acetate
rel-(1R,3R,5S,11S,16R,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.1~7,16~.0~1,8~.0~5,17~.0~9,14~.0~14,18~]icosan-3-yl acetate
Compound characteristics
| Compound ID: | 1481-0031 |
| Compound Name: | rel-(1R,3R,5S,11S,16R,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.1~7,16~.0~1,8~.0~5,17~.0~9,14~.0~14,18~]icosan-3-yl acetate |
| Molecular Weight: | 401.5 |
| Molecular Formula: | C23 H31 N O5 |
| Smiles: | CC(=O)O[C@@H]1C[C@@]23C4[C@@H]([C@H]5C(=C)CC46C[C@@H]4CN(C[C@](C)(C1)C24)[C@@H]3[C@@]6([C@H]5O)O)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.2073 |
| logD: | 0.1386 |
| logSw: | -1.3706 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 69.338 |
| InChI Key: | ZQVDOLVMVLEDBT-YESMZAKASA-N |