ZK110841   Click here for help

GtoPdb Ligand ID: 1889

Synonyms: ZK 110841 | ZK-110841
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 9
Topological polar surface area 77.76
Molecular weight 384.21
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCC=CCC1C(Cl)CC(C1C=CC(C1CCCCC1)O)O
Isomeric SMILES OC(=O)CCC/C=C\CC1[C@H](Cl)C[C@H]([C@@H]1/C=C/[C@H](C1CCCCC1)O)O
InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)/b6-1-,13-12+/t16?,17-,18-,19-,20-/m1/s1
InChI Key ZOQXTNLUBHPZOZ-GZFHOOQWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(2R,3R,5R)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
Synonyms Click here for help
ZK 110841 | ZK-110841
Database Links Click here for help
CAS Registry No. 105595-17-3 (source: Scifinder)
GtoPdb PubChem SID 135651360
PubChem CID 5311503
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