tetrahydrodeoxycorticosterone   

GtoPdb Ligand ID: 4321

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 334.25
XLogP 5.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O
Isomeric SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
InChI Key CYKYBWRSLLXBOW-GDYGHMJCSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-hydroxy-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Database Links
CAS Registry No. 567-03-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1256760
GtoPdb PubChem SID 178101138
PubChem CID 101771
RCSB PDB Ligand A8Z
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Wikipedia Tetrahydrodeoxycorticosterone