SC46275   Click here for help

GtoPdb Ligand ID: 3331

Synonyms: SC-46275
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 2
Rotatable bonds 12
Topological polar surface area 83.83
Molecular weight 416.26
XLogP 3.13
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)CCC=CCCC1C(=O)CC(C1C=CCC(C=CC1=CCCC1)(O)C)O
Isomeric SMILES COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/C[C@](/C=C/C1=CCCC1)(O)C)O
InChI InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3-,13-9+,17-15+/t20-,21-,23-,25-/m1/s1
InChI Key ZZVPHCPLTZTOBC-ZNJGPPGCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (4Z)-7-[(1R,2R,3R)-2-[(1E,4R,5E)-6-(cyclopent-1-en-1-yl)-4-hydroxy-4-methylhexa-1,5-dien-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate
Synonyms Click here for help
SC-46275
Database Links Click here for help
CAS Registry No. 137255-19-7 (source: Scifinder)
ChEMBL Ligand CHEMBL49922
GtoPdb PubChem SID 178100362
PubChem CID 5311427
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UniChem Compound Search for chemical match using the InChIKey ZZVPHCPLTZTOBC-ZNJGPPGCSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZZVPHCPLTZTOBC-ZNJGPPGCSA-N