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1.3836 4.3659 2.0599 9.2762 10.365 10.7313 11.9712 12.3374 13.7056 13.3394 15.3118 14.9455 15.9317 0.4847 -0.6742 -3.879 -1.6883 1.5391 -2.8532 -0.2224 0.4847 -1.1883 1.4086 -2.6543 0.0364 -1.8813 -1.3813 -1.3813 -0.3813 -0.3813 -2.0484 0.1187 -2.9562 -2.9131 -3.3614 2.463 0.7457 -3.5975 0.1255 -1.9252 1.1602 -3.8037 2.5935 1.1671 -2.7587 1.6879 -3.7043 3.5174 1.8002 3.6479 1.9307 2.8546 2.9851 2.1917 3.909 2.3222 4.0395 3.2461 0.3765 1.0002 -1.7872 -1.1883 2.028 1.5428 -2.4938 -0.5625 0.1969 0.6353 -0.9183 -0.6913 -2.859 -2.2955 -2.923 -3.7998 -3.7998 3.0824 2.5972 0.3683 0.2539 1.1232 -4.0115 -4.0589 -3.1834 -0.1907 -1.3562 1.4639 -4.3669 1.475 -2.6921 2.3079 -4.2076 -4.0395 4.0093 1.2273 4.2207 1.4388 1.6189 4.4008 1.8304 4.6123 3.3271 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 11 13 15 17 17 18 18 19 20 26 27 28 29 30 30 31 32 35 36 37 38 40 40 41 42 43 44 13 20 12 10 22 15 18 19 26 20 27 28 29 31 32 33 34 35 36 33 34 37 38 39 39 41 42 43 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 933 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30000000000000000000000000000001600000003060C180000000005801F400001E00000800000D3CE19E0632C0F30C1600A8032572540082802027022008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39EC0000000001200008000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10<I>S</I>,11<I>S</I>)-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>17,22</SUP>]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-11,16-dimethyl-10-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-(4-phenylbenzyl)amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H43N3O3/c1-27-22-42(28(2)25-43)39(44)38-37(34-16-10-11-17-35(34)41(38)4)33-15-9-8-14-32(33)26-45-36(27)24-40(3)23-29-18-20-31(21-19-29)30-12-6-5-7-13-30/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28+,36+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYMUYLCMDRKWKZ-UGIZIUIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.33044224 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H43N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6N2C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=CC=C6N2C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.33044224 45 3 3 0 0 0 0 0 1 -1