70695723 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 8 8 8 8 8 8 8 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 35 35 35 37 37 38 38 38 39 39 40 41 43 43 44 44 44 45 45 46 46 46 47 47 48 48 49 49 50 50 51 51 52 53 53 54 54 55 55 56 56 57 57 58 58 59 21 23 25 33 36 42 60 118 16 23 29 18 21 71 19 33 75 25 26 80 34 36 46 30 42 94 40 41 96 39 105 106 17 21 61 22 62 63 20 25 64 23 24 65 31 32 66 27 67 68 28 69 70 35 36 72 39 73 74 37 40 77 78 79 33 38 76 81 82 83 84 85 86 42 44 87 43 88 89 41 47 45 90 91 92 93 95 48 50 51 97 98 99 53 54 100 101 102 49 103 52 104 52 107 55 108 56 109 110 57 111 58 112 59 113 59 114 60 115 60 116 117 2 2 2 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 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 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 16 8 17 21 61 1 1 18 9 20 25 64 1 1 19 10 23 24 65 1 1 26 11 35 36 72 1 1 30 13 38 33 76 2 1 34 12 44 42 87 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 6.8671 6.5011 6.001 8.5991 7.7331 11.1972 12.9292 5.135 6.001 7.7331 7.7331 9.4651 10.3312 5.0351 2.5369 5.135 4.269 6.8671 6.8671 7.8519 6.001 4.269 6.001 5.8671 6.8671 8.5991 3.403 5.367 4.1954 9.4651 8.4947 8.0516 8.5991 9.4651 9.4651 8.5991 4.3784 9.4651 3.403 5.7722 4.1722 10.3312 9.4651 9.4651 10.3312 10.3312 3.634 3.2216 2.6836 8.5991 10.3312 2.4773 11.1972 10.3312 8.5991 10.3312 12.0632 11.1972 9.4651 12.0632 4.5981 3.6584 4.0569 7.0791 7.0275 8.4507 4.8796 4.481 5.9747 5.2845 5.4641 8.5991 2.7924 3.1909 7.7331 10.0021 4.4075 3.6128 3.9832 7.7331 8.0197 8.8932 8.9696 8.6622 8.1592 7.441 8.8451 9.6772 10.0757 8.8546 9.2531 4.0135 3.615 10.8681 6.3788 5.1021 8.8451 9.4651 10.0851 10.6412 10.8681 10.0212 3.7619 3.0938 2.5369 2 2.2221 8.0622 10.8681 1.888 11.1972 9.7942 8.0622 10.8681 12.6002 11.1972 9.4651 12.9292 -0.69 -3.056 2.81 -0.69 0.81 -0.19 -5.19 -1.69 0.81 -2.19 2.81 0.81 -1.69 -4.1309 2.81 -0.69 -0.19 1.31 -1.69 1.4836 -0.19 0.81 -2.19 -1.69 2.31 2.31 1.31 -2.556 -1.3478 -2.19 0.7176 2.6162 -1.69 -0.19 2.81 1.31 -2.659 -3.19 2.31 -3.4638 -3.6376 -0.69 3.81 -1.19 -3.69 1.31 -1.9912 -3.9482 -2.302 4.31 4.31 -3.2804 -3.19 -4.69 5.31 5.31 -3.69 -5.19 5.81 -4.69 -1 -0.0823 -0.7726 0.7274 -1.0911 1.6441 0.7023 1.3926 -1.0794 -1.4779 1.12 2.93 1.4177 0.7274 -2.81 -2.5 -0.7653 -1.1357 -1.9304 3.43 0.3191 0.2427 1.1161 2.5085 3.2268 2.7238 -0.19 2.2274 2.9177 -3.0823 -3.7726 2.2023 2.8926 -2 -3.5917 -4.7473 -1.19 -1.81 -1.19 0.7731 1.62 1.8469 -1.3846 -4.5549 3.43 2.5 -1.8879 4 4 -3.473 -2.57 -5 5.62 5.62 -3.38 -5.81 6.43 -5.81 8 8 5 6 5 5 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 18 19 26 28 28 30 34 37 37 41 43 43 45 45 47 48 49 50 51 53 54 55 56 57 58 40 41 17 20 24 35 37 40 38 44 41 47 48 50 51 53 54 49 52 52 55 56 57 58 59 59 60 60 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF8000000000000000000000000000001600000003060C000000000005801F400001E00100800000D2CC19E043EC6F3C99200A8033577540082802031222008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,10,18-trimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9S,12S,15S,18S)-18-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-1,9,10-trimethyl-12-(phenylmethyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,6<I>S</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>,18<I>S</I>)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1<I>H</I>-indol-3-ylmethyl)-1,10,18-trimethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,10,18-trimethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9S,12S,15S,18S)-18-(4-azanylbutyl)-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-1,9,10-trimethyl-12-(phenylmethyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-(4-hydroxybenzyl)-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,10,18-trimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H58N8O7/c1-27(2)39-43(58)50-36(24-29-13-7-6-8-14-29)44(59)52(4)28(3)40(55)48-35(23-30-18-20-32(54)21-19-30)41(56)49-37(25-31-26-47-34-16-10-9-15-33(31)34)45(60)53(5)38(42(57)51-39)17-11-12-22-46/h6-10,13-16,18-21,26-28,35-39,47,54H,11-12,17,22-25,46H2,1-5H3,(H,48,55)(H,49,56)(H,50,58)(H,51,57)/t28-,35-,36-,37+,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PYIFQVKTNXNUCZ-GERVPSNRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.44284622 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H58N8O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 823.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)C)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)C)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.44284622 60 6 6 0 0 0 0 0 1 -1