MB-28767   Click here for help

GtoPdb Ligand ID: 1913

Synonyms: Dpt-prostaglandin E1 | M&B 28767 | M&B-28767
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 2
Rotatable bonds 12
Topological polar surface area 83.83
Molecular weight 374.21
XLogP 3.58
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCCCCC1C(C=CC(COc2ccccc2)O)CCC1=O
Isomeric SMILES OC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@H](COc2ccccc2)O)CCC1=O
InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1
InChI Key NZGFSDWJUZOAAX-KAVAACISSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
Synonyms Click here for help
Dpt-prostaglandin E1 | M&B 28767 | M&B-28767
Database Links Click here for help
CAS Registry No. 80558-61-8 (source: Scifinder)
GtoPdb PubChem SID 135650568
PubChem CID 5311223
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