[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
ChEMBL Ligand CHEMBL135
DrugCentral Ligand 1057
GtoPdb PubChem SID 135651382
PubChem CID 5757
RCSB PDB Ligand EST
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Tocris
β-Estradiol
Cat. No. 2824