etorphine   Click here for help

GtoPdb Ligand ID: 1625

Compound class: Synthetic organic
Comment: There is some ambiguity in the literature and on other online resources as to the exact structure and stereochemistry of etorphine. The structure shown here does not specify stereochemistry and corresponds to the PubChem entry linked to above. Activity data in PubChem is distributed across several CIDs representing slight chiral variations in the molecule. Please note that the ChEBI and ChEMBL entries linked to above do specify stereochemistry and represent the structure differently to us.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 62.16
Molecular weight 411.24
XLogP 1.95
No. Lipinski's rules broken 0
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Canonical SMILES CCCC(C1CC23C=CC1(OC)C1C43CCN(C2Cc2c4c(O1)c(O)cc2)C)(O)C
Isomeric SMILES CCCC(C1CC23C=CC1(OC)C1C43CCN(C2Cc2c4c(O1)c(O)cc2)C)(O)C
InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
2288 etorphine
Database Links Click here for help
Specialist databases
GPCRdb Ligand etorphine
Other databases
CAS Registry No. 14521-96-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1908334
GtoPdb PubChem SID 135650246
PubChem CID 518962
Search Google for chemical match using the InChIKey CAHCBJPUTCKATP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CAHCBJPUTCKATP
Search PubMed clinical trials etorphine
Search PubMed titles etorphine
Search PubMed titles/abstracts etorphine
UniChem Compound Search for chemical match using the InChIKey CAHCBJPUTCKATP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CAHCBJPUTCKATP-UHFFFAOYSA-N
Wikipedia Etorphine