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9.2762 10.7642 12.4131 13.0208 9.8934 9.502 11.2598 10.4945 12.5132 11.9502 -0.3924 -1.5514 -4.7561 3.3626 3.6816 -2.5655 0.662 -3.7303 -1.0996 -0.3924 -2.0655 0.5314 -3.5314 -0.8407 -2.2585 -2.7585 -2.2585 -1.2585 -1.2585 -2.9256 -0.7585 -3.8333 -3.7902 1.5858 -4.2385 -0.1314 1.7164 -4.4746 -0.7516 -2.8023 0.283 -4.6808 2.6772 0.29 0.8108 -3.6359 -4.5814 0.8924 2.8192 1.0403 2.0102 4.3592 4.9166 4.615 -0.5007 0.1231 -2.6644 -2.0655 1.1508 0.6656 -3.3709 -1.4396 -0.6803 -0.2419 -1.7954 -1.5685 -3.7362 -3.1726 2.2053 1.72 -3.8001 -4.6769 -4.6769 -0.5088 -0.6233 0.246 -4.8886 -4.936 -4.0605 -1.0678 -2.2333 0.5868 -5.2441 0.5979 -3.5692 1.4308 -5.0848 -4.9166 0.3178 0.5543 2.1053 4.9379 4.2712 5.4513 5.3416 4.7031 5.233 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 16 17 19 19 20 20 21 22 27 27 29 30 31 32 33 34 36 38 39 40 16 22 14 12 25 17 20 21 29 22 30 31 32 33 38 34 36 35 37 39 35 37 40 41 41 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 937 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C000048000005801F400001E00000800000D3CE19E0632C6F30C1600A8032572540082882027222008D821BEECD80F76F2C4B5BB97792AE7C611DAE907B8D9F39E80000100001A40000000020000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-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 (10R,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-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>R</I>,11<I>S</I>)-10-[[3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-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 (10R,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-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 (10R,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-11,16-dimethyl-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 (10R,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-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/C36H43N3O5/c1-24-19-39(25(2)22-40)36(41)34-33(29-14-7-8-15-30(29)38(34)4)28-13-6-5-11-27(28)23-44-32(24)21-37(3)20-26-12-9-16-31-35(26)43-18-10-17-42-31/h5-9,11-16,24-25,32,40H,10,17-23H2,1-4H3/t24-,25+,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEJLCTYRTRPGEU-UNTHUGQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.32027148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H43N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=C5C(=CC=C4)OCCCO5)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=C5C(=CC=C4)OCCCO5)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 76.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.32027148 44 3 3 0 0 0 0 0 1 -1