[3H]S0139   Click here for help

GtoPdb Ligand ID: 3479

Synonyms: [3H]-S0139 | [3H]S-0139
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 172.96
Molecular weight 727.37
XLogP 6.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OCC12CCC3(C(C1=CCC1C2(C)CCC2C1(C)CCC(=O)C2(C)C)CC(CC3)(C)C)C(=O)[O-])C=Cc1cc(O)ccc1NC(=O)C=CC(=O)[O-]
Isomeric SMILES O=C(OC[C@@]12CC[C@@]3([C@H](C1=CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)CC(CC3)(C)C)C(=O)[O-])/C=C/c1cc(O)ccc1NC(=O)/C=C/C(=O)[O-]
InChI InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/p-2/b13-12+,14-7+/t29-,31?,32?,40-,41+,42-,43-/m0/s1
InChI Key NZCHLXQRTYIWRL-VDJOMVRUSA-L
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
[3H]-S0139 | [3H]S-0139
Database Links Click here for help
GtoPdb PubChem SID 178100470
PubChem CID 73755056
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