60192564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 8 16 14 21 73 9 11 14 10 23 24 13 20 25 8 9 12 40 10 41 42 43 44 45 21 22 46 47 48 49 14 15 17 18 19 50 51 19 27 20 26 28 29 52 53 54 55 56 30 57 58 59 60 61 62 63 64 31 65 32 66 34 68 33 67 35 36 33 69 34 70 71 72 37 74 38 75 39 76 39 77 78 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 8 12 9 40 2 1 8 1 7 10 41 1 1 11 4 22 21 46 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 6.6115 6.8186 8.6774 7.1938 8.9856 5.0363 8.3186 7.6115 8.0598 7.9942 7.4526 9.2846 5.2455 6.1115 4.3795 6.1115 4.3795 3.6425 5.2455 4.0476 8.4185 6.7455 9.3683 9.5944 5.7041 2.6144 3.4695 5.2616 3.4527 10.3598 2 3.4614 2.422 4.3635 10.9685 10.7425 11.96 11.7339 12.3427 8.4791 7.2671 8.2203 8.6798 8.0212 7.3889 6.8537 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 9.3954 8.763 9.1025 9.9718 10.0863 5.2427 6.1182 6.1656 2.3683 2.9362 3.7119 5.802 1.3836 2.9233 2.0599 4.3659 9.2762 10.7313 10.365 12.3374 11.9712 12.9574 0.6805 -0.4784 -3.6832 -1.4926 1.7349 -2.6574 -0.0266 0.6805 -0.9926 1.6044 -2.4585 0.2322 -1.6856 -1.1856 -1.1856 -0.1855 -0.1855 -1.8526 0.3145 -2.7604 -2.7173 -3.1656 2.6588 0.9415 -3.4017 -1.7294 0.3213 1.356 -3.6079 2.7893 -2.563 1.3629 -3.5085 1.8837 1.9959 3.7132 2.1265 3.8437 3.0503 0.5722 1.196 -1.5914 -0.9926 2.2238 1.7386 -2.298 -0.3667 0.3927 0.8311 -0.7225 -0.4955 -2.6633 -2.0997 -2.7272 -3.604 -3.604 3.2782 2.793 0.5641 0.4496 1.319 -3.8157 -3.8631 -2.9876 -1.1604 0.0051 -4.1712 1.6597 -2.4963 1.6708 -4.0118 2.5037 -3.8437 1.4231 4.205 1.6346 4.4165 3.1313 8 8 5 6 6 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 13 20 12 10 22 15 18 19 27 20 26 28 29 31 32 34 33 35 36 33 34 37 38 39 39 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 788 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30000000000000000000000000000001600000003060C000000000005801F400001E00000800000D3CE19E0632C0F30C1600A8032572540082802027022008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(1S)-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 (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-(phenylmethyl)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>)-10-[[benzyl(methyl)amino]methyl]-13-[(2<I>S</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 (10S,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(2S)-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 (10S,11S)-11,16-dimethyl-10-[[methyl-(phenylmethyl)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,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(1S)-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/C33H39N3O3/c1-23-18-36(24(2)21-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)22-39-30(23)20-34(3)19-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24-,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGXAZWMUHRDECC-FOUYOVOOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.29914211 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H39N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=CC=C4)C5=CC=CC=C5N2C)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=CC=C4)C5=CC=CC=C5N2C)[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 2021.05.07 525.29914211 39 3 3 0 0 0 0 0 1 -1