Pregnane-3,20-dione,21-(3-carboxy-1-oxopropoxy)-, (5b)- (9CI) 80-96-6 wiki

1.2 Synonyms: 21-hydroxy-5beta-pregnane-3,20-dione 21-(hydrogen succinate); 3,20-dioxo-5beta-pregnan-21-yl hydrogensuccinat; 3-[(3,20-dioxo-5beta-pregnan-21-yl)oxycarbonyl]propanoic acid; 4-[2-[(5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid; 4-{[(5|a)-3,20-dioxopregnan-21-yl]oxy}-4-oxobutanoic acid; 5b-Pregnane-3,20-dione, 21-hydroxy-, succinate (6CI); 5b-Pregnane-3,20-dione,21-hydroxy-, hydrogen succinate (7CI,8CI); 5β-Pregnane-3,20-dione, 21-hydroxy-, hydrogen succinate; 5β-Pregnane-3,20-dione, 21-hydroxy-, succinate; 6LJJ67GNMV; AC1L1LBB; AC1Q5VSD; CHEMBL2110850; hydroxydione succinic acid; hydroxydionhydrogensuccinat; Pregnane-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-, (5β)-; unii-6ljj67gnmv; ZINC3875359;

1.7 Inchi: InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1

1.10 Isomers Smiles: C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C

Molecular Weight：432.557g/mol
Molecular Formula：C₂₅H₃₆O₆
Compound Is Canonicalized：True
Exact Mass：3.8
XLogP3-AA：432.25118886
Monoisotopic Mass：432.25118886
Complexity：774
Rotatable Bond Count：7
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：97.7
Heavy Atom Count：：31
Defined Atom Stereocenter Count：7
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADwSggAICCAAABgAIAICQCAIAAAAAAAAAAAFAAAAAABIAAAQCQAAEAAAAAAHLyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==