15(S)-15-methyl-PGD2   Click here for help

GtoPdb Ligand ID: 1903

Synonyms: BRN 5989341
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 94.83
Molecular weight 366.24
XLogP 3.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(=O)CC(C1CC=CCCCC(=O)O)O)(O)C
Isomeric SMILES CCCCC[C@@](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)(O)C
InChI InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21+/m1/s1
InChI Key CTXLUMAOXBULOZ-QEQARHSSSA-N