[3H]dehydroepiandrosterone sulphate   

GtoPdb Ligand ID: 5577

Abbreviated name: [3H]DHEAS
Synonyms: [3H]dehydroepiandrosterone sulfate
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 91.88
Molecular weight 367.16
XLogP 1.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)[O-]
Isomeric SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-]
InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1
InChI Key CZWCKYRVOZZJNM-USOAJAOKSA-M