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21-Hydroxypregna-4,6-Diene-3,12,20-Trione

PubChem CID: 16104852

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Compound Synonyms 21-hydroxypregna-4,6-diene-3,12,20-trione, (8R,9S,10R,13S,14S,17S)-17-(2-Hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione, (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,12-dione, 21-HPD trione, CHEMBL216149
Topological Polar Surface Area 71.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 717.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Prediction Hob 1.0
Xlogp 1.5
Molecular Formula C21H26O4
Prediction Swissadme 1.0
Inchi Key BORCINXYCLOGNE-QPQISGKWSA-N
Fcsp3 0.6666666666666666
Logs -2.413
Rotatable Bond Count 2.0
Logd 0.137
Compound Name 21-Hydroxypregna-4,6-Diene-3,12,20-Trione
Prediction Hob Swissadme 1.0
Exact Mass 342.183
Formal Charge 0.0
Monoisotopic Mass 342.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 342.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.757197
Inchi InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1
Smiles C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4C(=O)CO)C
Nring 4.0
Defined Bond Stereocenter Count 0.0