SC-41930   Click here for help

GtoPdb Ligand ID: 6156

Synonyms: Biomed 101 | CGS 24115 | SC 41930
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 91.29
Molecular weight 484.25
XLogP 5.94
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1OC(CC2)C(=O)O
Isomeric SMILES CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1OC(CC2)C(=O)O
InChI InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
InChI Key ZVVCSBSDFGYRCB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-8-propylchroman-2-carboxylic acid
Synonyms Click here for help
Biomed 101 | CGS 24115 | SC 41930
Database Links Click here for help
CAS Registry No. 120072-59-5 (source: Scifinder)
ChEMBL Ligand CHEMBL14823
GtoPdb PubChem SID 178102777
PubChem CID 114999
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