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Aknadilactam

PubChem CID: 15764659

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Compound Synonyms aknadilactam, CHEMBL1097185, (1R,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraene-13,16-dione, (1R,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione, BDBM50316550, 24191-97-7
Topological Polar Surface Area 85.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 705.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P41143, P35372, P41145
Iupac Name (1R,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
Prediction Hob 1.0
Target Id NPT271
Xlogp 0.8
Molecular Formula C20H23NO6
Prediction Swissadme 1.0
Inchi Key CLWJGNIITFMBQR-WOJBJXKFSA-N
Fcsp3 0.5
Logs -4.161
Rotatable Bond Count 3.0
Logd 1.438
Compound Name Aknadilactam
Prediction Hob Swissadme 1.0
Exact Mass 373.153
Formal Charge 0.0
Monoisotopic Mass 373.153
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 373.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -2.606655444444445
Inchi InChI=1S/C20H23NO6/c1-21-14(23)10-19-9-12(22)17(26-3)18(27-4)20(19,21)8-7-11-5-6-13(25-2)16(24)15(11)19/h5-6,24H,7-10H2,1-4H3/t19-,20-/m1/s1
Smiles CN1C(=O)C[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0