compound 18 [PMID: 8426367]   Click here for help

GtoPdb Ligand ID: 2961

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 456.4
XLogP 10.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCC(C1CCC2(C1(C)CCC1C2=CCC2C1(C)CCC(C2(C)C)O)C(=O)C)C)C
Isomeric SMILES CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C(=O)C)C)C
InChI InChI=1S/C31H52O2/c1-20(2)10-9-11-21(3)23-15-19-31(22(4)32)25-12-13-26-28(5,6)27(33)16-17-29(26,7)24(25)14-18-30(23,31)8/h12,20-21,23-24,26-27,33H,9-11,13-19H2,1-8H3/t21-,23-,24?,26?,27+,29-,30-,31-/m1/s1
InChI Key DZMAIPFWPZZKSY-MBDGPJGJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(2R,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-11-yl]ethan-1-one
Database Links Click here for help
ChEMBL Ligand CHEMBL133434
GtoPdb PubChem SID 135649644
PubChem CID 44354270
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