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40 42 43 44 45 46 46 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 952 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C180000000005801F400001E00000800000D3CE19E0632C6F30C1600A8032572540082882027222008D821BE6CD80E76F2C4B5BB977928E6C611D8E90798D9F39EA0000000001200004000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)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,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)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>R</I>)-13-[(2<I>S</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)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,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)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,11R)-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-13-[(2S)-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,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-(4-phenoxybenzyl)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/C39H43N3O4/c1-27-22-42(28(2)25-43)39(44)38-37(34-16-10-11-17-35(34)41(38)4)33-15-9-8-12-30(33)26-45-36(27)24-40(3)23-29-18-20-32(21-19-29)46-31-13-6-5-7-14-31/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28+,36-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZBAHHBRQVWZMS-KXLVQTRWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.32535686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H43N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.8 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)OC5=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)OC5=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 67.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.32535686 46 3 3 0 0 0 0 0 1 -1