17α-hydroxyprogesterone   Click here for help

GtoPdb Ligand ID: 5104

Synonyms: 17α hydroxyprogesterone | 17-OH progesterone | 17OHP
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.37
Molecular weight 330.22
XLogP 3.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChI Key DBPWSSGDRRHUNT-CEGNMAFCSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
Synonyms Click here for help
17α hydroxyprogesterone | 17-OH progesterone | 17OHP
Database Links Click here for help
CAS Registry No. 68-96-2
ChEBI CHEBI:17252
ChEMBL Ligand CHEMBL1062
GtoPdb PubChem SID 178101797
PubChem CID 6238
RCSB PDB Ligand 3QZ
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Wikipedia 17-alpha-hydroxyprogesterone