carbacyclin   Click here for help

GtoPdb Ligand ID: 1893

Synonyms: carboprostacyclin
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 3
Rotatable bonds 10
Topological polar surface area 77.76
Molecular weight 350.25
XLogP 4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(O)CC2C1CC(=CCCCC(=O)O)C2)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/C2)O
InChI InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1
InChI Key XZFRIPGNUQRGPI-WLPVIMDJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Synonyms Click here for help
carboprostacyclin
Database Links Click here for help
BindingDB Ligand 50109546
CAS Registry No. 69552-46-1 (source: Scifinder)
ChEMBL Ligand CHEMBL148319
GtoPdb PubChem SID 135650056
PubChem CID 5311242
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