[3H]iloprost   

GtoPdb Ligand ID: 1966

Synonyms: [3H]-Iloprost | [3H]ciloprost | [3H]ventavis
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 77.76
Molecular weight 360.23
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC#CCC(C(C=CC1C(O)CC2C1CC(=CCCCC(=O)O)C2)O)C
Isomeric SMILES CC#CCC([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2[3H])O)C
InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1/i12T/t12?,15?,17-,18+,19-,20+,21+
InChI Key HIFJCPQKFCZDDL-URMZZKEUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5Z)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1-tritio-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Synonyms
[3H]-Iloprost | [3H]ciloprost | [3H]ventavis
Database Links
ChEMBL Ligand CHEMBL1628635
GtoPdb PubChem SID 135651161
PubChem CID 53320668
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