compound 1 [Patel et al., 1991]   Click here for help

GtoPdb Ligand ID: 3009

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 104.06
Molecular weight 428.31
XLogP 5.3
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCC1CCC(C(C1COC(=O)C(CC)(C)C)CCC(CC(CC(=O)O)O)O)C
Isomeric SMILES CCC[C@@H]1CC[C@@H]([C@@H]([C@H]1COC(=O)C(CC)(C)C)CC[C@H](C[C@H](CC(=O)O)O)O)C
InChI InChI=1S/C24H44O6/c1-6-8-17-10-9-16(3)20(12-11-18(25)13-19(26)14-22(27)28)21(17)15-30-23(29)24(4,5)7-2/h16-21,25-26H,6-15H2,1-5H3,(H,27,28)/t16-,17+,18+,19+,20-,21-/m0/s1
InChI Key OCFSRHVZSAWNAA-LPYKTLRWSA-N