compound 16a [Sharratt et al., 1994]   Click here for help

GtoPdb Ligand ID: 3107

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 5
Rotatable bonds 21
Topological polar surface area 246.28
Molecular weight 705.3
XLogP 3.52
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC(CC(C=CC(=O)OCC1(OC(CCC(=C)C(C(Cc2ccccc2)C)OC(=O)C)(OC(C1(O)C(=O)O)C(=O)O)C(=O)N)C(=O)O)C)C
Isomeric SMILES CC[C@@H](C[C@@H](/C=C/C(=O)OC[C@]1(O[C@](CCC(=C)[C@H]([C@@H](Cc2ccccc2)C)OC(=O)C)(O[C@@H]([C@@]1(O)C(=O)O)C(=O)O)C(=O)N)C(=O)O)C)C
InChI InChI=1S/C35H47NO14/c1-7-20(2)17-21(3)13-14-26(38)47-19-33(31(42)43)35(46,32(44)45)28(29(39)40)49-34(50-33,30(36)41)16-15-22(4)27(48-24(6)37)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,27-28,46H,4,7,15-19H2,1-3,5-6H3,(H2,36,41)(H,39,40)(H,42,43)(H,44,45)/b14-13+/t20-,21+,23+,27+,28+,33-,34-,35+/m0/s1
InChI Key TWYYFYNJOJGNFP-CUXYNZQBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,4R,5S,6S)-2-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-2-carbamoyl-4-({[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}methyl)-5-hydroxy-1,3-dioxane-4,5,6-tricarboxylic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL160176
GtoPdb PubChem SID 135649713
PubChem CID 44373472
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