dehydroepiandrosterone sulphate   

GtoPdb Ligand ID: 4528

Abbreviated name: DHEAS
Synonyms: CCG-204473
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
Classification
Compound class Metabolite or derivative
IUPAC Name
(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl sulfate
Synonyms
CCG-204473
Database Links
CAS Registry No. 651-48-9 (source: Scifinder)
ChEBI CHEBI:16814
GtoPdb PubChem SID 178101249
PubChem CID 20057076
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Wikipedia DHEAS