[3H]mibolerone   Click here for help

GtoPdb Ligand ID: 3456

 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 2
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 37.3
Molecular weight 302.22
XLogP 4.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2C(=C1)CC(C1C2CCC2(C1CCC2(C)O)C)C
Isomeric SMILES O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
InChI Key PTQMMNYJKCSPET-OMHQDGTGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Database Links Click here for help
ChEMBL Ligand CHEMBL425863
GtoPdb PubChem SID 178100454
PubChem CID 251636
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