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methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

PubChem CID: 145958662

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Compound Synonyms CHEMBL4161121
Prediction Swissadme 0.0
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 3.0
Inchi Key JHEBBBNPEPLRCT-KQBWFBCPSA-N
Fcsp3 0.5531914893617021
Rotatable Bond Count 10.0
Heavy Atom Count 58.0
Compound Name methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 790.431
Formal Charge 0.0
Monoisotopic Mass 790.431
Isotope Atom Count 0.0
Molecular Complexity 1620.0
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 791.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 9.0
Iupac Name methyl (1S,14R,15S,17S,18S)-17-ethyl-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -7.419767572413793
Inchi InChI=1S/C47H58N4O7/c1-8-26-17-28-22-46(44(54)57-6)42-30(14-15-51(43(26)46)38(28)16-25(3)53)31-18-32(39(56-5)21-37(31)49-42)33-19-35-27(9-2)23-50(4)40(47(35,24-52)45(55)58-7)20-34-29-12-10-11-13-36(29)48-41(33)34/h9-13,18,21,26,28,33,35,38,40,43,48-49,52H,8,14-17,19-20,22-24H2,1-7H3/b27-9-/t26-,28-,33-,35+,38+,40-,43-,46+,47-/m0/s1
Smiles CC[C@H]1C[C@H]2C[C@@]3([C@H]1N([C@@H]2CC(=O)C)CCC4=C3NC5=CC(=C(C=C45)[C@@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)OC)C(=O)OC
Xlogp 4.9
Defined Bond Stereocenter Count 1.0
Molecular Formula C47H58N4O7

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