60192602 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 79 80 81 82 8 8 8 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 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 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 33 33 34 35 35 36 37 37 38 38 39 39 40 40 41 41 43 43 43 11 20 17 24 75 32 37 32 42 43 12 13 17 16 22 26 14 31 32 11 12 15 44 14 45 46 47 24 25 48 49 50 51 52 53 17 18 19 21 22 27 23 54 55 23 28 29 30 56 57 58 59 60 61 62 63 33 64 35 65 34 66 36 67 68 69 70 34 71 72 36 73 74 38 39 40 76 41 77 42 78 42 79 80 81 82 1 1 2 1 1 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 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 11 12 15 44 1 1 11 1 10 14 45 1 1 13 7 24 25 48 1 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 79 80 81 82 6.6115 6.8186 8.6774 10.3598 8.7596 11.8905 7.1938 5.0363 8.9856 8.3186 7.6115 8.0598 7.4526 7.9942 9.2846 5.2455 6.1115 4.3795 3.6425 6.1115 4.3795 4.0476 5.2455 8.4185 6.7455 5.7041 2.6144 3.4695 3.4527 5.2616 9.5944 9.3683 2 2.422 3.4614 4.3635 10.7425 11.7339 10.1337 12.1166 10.5164 11.5078 12.882 8.4791 7.2671 8.2203 8.6798 6.8537 8.0212 7.3889 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 5.2427 6.1182 6.1656 2.3683 2.9362 3.7119 5.802 9.1025 9.9718 10.0863 1.3836 2.0599 2.9233 4.3659 9.2762 12.1113 9.519 12.7313 10.139 12.9629 13.4967 12.801 -0.7053 -1.8643 -5.069 1.4035 2.0663 5.099 -2.8784 -4.0432 0.3491 -1.4124 -0.7053 -2.3784 -3.8443 0.2185 -1.1536 -3.0714 -2.5714 -2.5714 -3.2384 -1.5714 -1.5714 -4.1462 -1.0714 -4.1031 -4.5514 -4.7875 -3.1152 -1.0645 -4.9938 -0.0299 -0.4443 1.2729 -3.9488 -4.8943 -0.0229 0.4979 2.3274 2.4579 3.1207 3.3818 4.0446 4.1751 5.2295 -0.8136 -0.1898 -2.9772 -2.3784 -3.6838 0.8379 0.3527 -1.7525 -0.9932 -0.5548 -2.1083 -1.8814 -4.0491 -3.4855 -4.113 -4.9898 -4.9898 -5.2016 -5.249 -4.3734 -2.5462 -1.3807 -5.557 0.2739 -0.8217 -0.9362 -0.0669 -3.8821 -5.3976 0.285 1.1179 -5.2295 1.966 3.0398 3.4627 4.5365 4.6148 5.3104 5.8442 8 8 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 16 18 19 19 21 21 22 23 27 28 29 30 33 35 37 37 38 39 40 41 16 22 15 14 25 18 19 22 27 23 28 29 30 33 35 34 36 34 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 928 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D3CE19E0632CEF30C1600A80325725C0082882027222008D821BE6CD80E76F2C4B5BB9F732866C611D8E907D8D9F39E81000000001200000200000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl) N-[[(10S,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl) <I>N</I>-[[(10<I>S</I>,11<I>R</I>)-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-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-10-yl]methyl]-<I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl) N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl) N-[[(10S,11R)-11,16-dimethyl-14-oxidanylidene-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-10-yl]methyl]-N-methyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(10S,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-14-keto-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-10-yl]methyl]-N-methyl-carbamic acid (4-methoxyphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H39N3O6/c1-22-18-37(23(2)20-38)33(39)32-31(28-12-8-9-13-29(28)36(32)4)27-11-7-6-10-24(27)21-42-30(22)19-35(3)34(40)43-26-16-14-25(41-5)15-17-26/h6-17,22-23,30,38H,18-21H2,1-5H3/t22-,23-,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJOJXAGJJJAKQV-IQLGONJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.28388597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H39N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)C(=O)OC4=CC=C(C=C4)OC)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)C(=O)OC4=CC=C(C=C4)OC)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 93.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.28388597 43 3 3 0 0 0 0 0 1 -1