5β-pregnane-3,20-dione   Click here for help

GtoPdb Ligand ID: 2759

PDB Ligand
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 0
Rotatable bonds 1
Topological polar surface area 34.14
Molecular weight 316.24
XLogP 5.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
Isomeric SMILES O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChI Key XMRPGKVKISIQBV-XWOJZHJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Database Links Click here for help
CAS Registry No. 128-23-4 (source: Scifinder)
ChEBI CHEBI:30154
ChEMBL Ligand CHEMBL486954
GtoPdb PubChem SID 135650851
PubChem CID 92745
RCSB PDB Ligand CI2
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