4-{[rel-(9xi,13xi,17xi,18xi)-5xi-19,28-epoxyoleanan-3-yl]oxy}-4-oxobutanoic acid
Chemical Structure Depiction of
4-{[rel-(9xi,13xi,17xi,18xi)-5xi-19,28-epoxyoleanan-3-yl]oxy}-4-oxobutanoic acid
4-{[rel-(9xi,13xi,17xi,18xi)-5xi-19,28-epoxyoleanan-3-yl]oxy}-4-oxobutanoic acid
Compound characteristics
| Compound ID: | N072-0098 |
| Compound Name: | 4-{[rel-(9xi,13xi,17xi,18xi)-5xi-19,28-epoxyoleanan-3-yl]oxy}-4-oxobutanoic acid |
| Molecular Weight: | 542.8 |
| Molecular Formula: | C34 H54 O5 |
| Smiles: | C[C@]1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CCC([C@@](C)(C)C6CC[C@@]45C)OC(CCC(O)=O)=O)C3C1OC2 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.0836 |
| logD: | 2.8138 |
| logSw: | -5.6376 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 57.667 |
| InChI Key: | VGKCTPZQAGVLMW-RGMGRZLVSA-N |