ZK159222   Click here for help

GtoPdb Ligand ID: 2789

Synonyms: C410228 | ZK 159222
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 86.99
Molecular weight 512.35
XLogP 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCOC(=O)C1(CC1)C(C=CC(C1CCC2C1(C)CCCC2=CC=C1CC(O)CC(C1=C)O)C)O
Isomeric SMILES CCCCOC(=O)C1(CC1)[C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)O
InChI InChI=1S/C32H48O5/c1-5-6-18-37-30(36)32(16-17-32)29(35)14-9-21(2)26-12-13-27-23(8-7-15-31(26,27)4)10-11-24-19-25(33)20-28(34)22(24)3/h9-11,14,21,25-29,33-35H,3,5-8,12-13,15-20H2,1-2,4H3/b14-9+,23-10+,24-11-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChI Key SPARTCPUGRJFRS-PBDCIXLPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
butyl 1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
Synonyms Click here for help
C410228 | ZK 159222
Database Links Click here for help
CAS Registry No. 156965-15-0 (source: Scifinder)
ChEMBL Ligand CHEMBL2112314
GtoPdb PubChem SID 135651362
PubChem CID 9936230
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