onapristone   

GtoPdb Ligand ID: 2882

Synonyms: ZK299 | ZK98299
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 60.77
Molecular weight 449.29
XLogP 4.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21
Isomeric SMILES OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
InChI Key IEXUMDBQLIVNHZ-YOUGDJEHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(8S,11R,13R,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
International Nonproprietary Names
INN number INN
6207 onapristone
Synonyms
ZK299 | ZK98299
Database Links
CAS Registry No. 96346-61-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1908373
GtoPdb PubChem SID 135650760
PubChem CID 5311505
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