rel-(5xi,9xi,10xi)-20-ethyl-1,8-dihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate
Chemical Structure Depiction of
rel-(5xi,9xi,10xi)-20-ethyl-1,8-dihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate
rel-(5xi,9xi,10xi)-20-ethyl-1,8-dihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate
Compound characteristics
| Compound ID: | N037-0029 |
| Compound Name: | rel-(5xi,9xi,10xi)-20-ethyl-1,8-dihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate |
| Molecular Weight: | 449.59 |
| Molecular Formula: | C25 H39 N O6 |
| Smiles: | CCN1C[C@@]2(CC[C@@H]([C@@]34C5C[C@@H]6[C@H](C[C@@](C5[C@H]6OC(C)=O)([C@@H](CC23)[C@@H]14)O)OC)O)COC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.2206 |
| logD: | 0.1323 |
| logSw: | -2.586 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 69.617 |
| InChI Key: | ZEBMMHUDQRRILP-WTXLSGBKSA-N |