[3H]17β-estradiol   Click here for help

GtoPdb Ligand ID: 1012

Synonyms: [3H]-estradiol | [3H]-estrogen | [3H]E2 | [3H]estradiol
PDB Ligand  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 1
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 40.46
Molecular weight 272.18
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C
Isomeric SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChI Key VOXZDWNPVJITMN-ZBRFXRBCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Synonyms Click here for help
[3H]-estradiol | [3H]-estrogen | [3H]E2 | [3H]estradiol
Database Links Click here for help
Specialist databases
GPCRdb Ligand [3H]17beta-estradiol
Other databases
ChEMBL Ligand CHEMBL135
DrugCentral Ligand 1057
GtoPdb PubChem SID 135651382
LIPID MAPS LMST02010001
PubChem CID 5757
RCSB PDB Ligand EST
Search Google for chemical match using the InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N
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UniChem Compound Search for chemical match using the InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N
UniChem Connectivity Search for chemical match using the InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N

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Tocris
β-Estradiol (links to external site)
Cat. No. 2824