Ro 41-5253   Click here for help

GtoPdb Ligand ID: 2642

Synonyms: LG629 | Ro-415253 | Ro415253
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 89.05
Molecular weight 484.23
XLogP 8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCOc1cc2c(cc1C(=Cc1ccc(cc1)C(=O)O)C)C(C)(C)CCS2(=O)=O
Isomeric SMILES CCCCCCCOc1cc2c(cc1/C(=C/c1ccc(cc1)C(=O)O)/C)C(C)(C)CCS2(=O)=O
InChI InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
InChI Key JEIWQRITHXYGIF-LVZFUZTISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
Synonyms Click here for help
LG629 | Ro-415253 | Ro415253
Database Links Click here for help
CAS Registry No. 144092-31-9 (source: Scifinder)
GtoPdb PubChem SID 135650918
PubChem CID 5312120
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