estrone-3-sulphate   

GtoPdb Ligand ID: 4749

Synonyms: estrone hydrogen sulfate | estrone hydrogen sulphate | estrone-3-sulfate | Ogen®
estrone-3-sulphate is an approved drug (FDA (1977))
Comment: A component of the approved drug estropipate (a salt of estrone sulfate and piperazine).
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 89.05
Molecular weight 350.12
XLogP 1.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O
Isomeric SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
InChI Key JKKFKPJIXZFSSB-CBZIJGRNSA-N
Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (1977))
IUPAC Name
[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid
Synonyms
estrone hydrogen sulfate | estrone hydrogen sulphate | estrone-3-sulfate | Ogen®
Comments
A component of the approved drug estropipate (a salt of estrone sulfate and piperazine).
Database Links
CAS Registry No. 481-97-0 (source: Scifinder)
ChEBI CHEBI:17474
ChEMBL Ligand CHEMBL494753
DrugBank Ligand DB04574
DrugCentral Ligand 4857
GtoPdb PubChem SID 178101459
PubChem CID 3001028
Search Google for chemical match using the InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-N
Search Google for chemicals with the same backbone JKKFKPJIXZFSSB
Search UniChem for chemical match using the InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-N
Search UniChem for chemicals with the same backbone JKKFKPJIXZFSSB
Wikipedia Estrone sulfate