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methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate

PubChem CID: 145957883

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Compound Synonyms CHEMBL4160272
Topological Polar Surface Area 139.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1720.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
Prediction Hob 0.0
Xlogp 5.0
Molecular Formula C47H56N4O8
Prediction Swissadme 0.0
Inchi Key HIRMLPHVENSQKS-XMGMOAGESA-N
Fcsp3 0.5957446808510638
Logs -4.089
Rotatable Bond Count 9.0
Logd 4.509
Compound Name methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 804.41
Formal Charge 0.0
Monoisotopic Mass 804.41
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 805.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.644169711864406
Inchi InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25-,26+,31-,33+,35-,36-,41-,42-,45+,46-,47-/m0/s1
Smiles CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@@H]2CC(=O)C)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@]8(CO[C@@H]([C@]79[C@@H](O9)C)N([C@H]8CC1=C6NC2=CC=CC=C12)C)C(=O)OC)OC)C(=O)OC
Nring 13.0
Defined Bond Stereocenter Count 0.0

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