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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 6.5011 6.8671 8.5991 6.001 7.7331 11.1972 12.9292 5.135 7.7331 6.001 7.7331 10.3312 9.4651 5.0351 2.5369 5.135 6.8671 4.269 5.8671 6.001 6.8671 6.001 4.269 7.8519 9.4651 5.367 8.5991 3.403 4.1954 6.8671 8.5991 4.3784 9.4651 7.7331 9.4651 8.4947 8.0516 5.7722 9.4651 4.1722 8.5991 10.3312 3.403 10.3312 3.634 9.4651 9.4651 3.2216 10.3312 2.6836 2.4773 11.1972 10.3312 8.5991 10.3312 12.0632 11.1972 12.0632 8.5991 10.3312 9.4651 4.5981 7.0275 3.6584 4.0569 5.9747 5.2845 7.0791 4.8796 4.481 8.4507 5.4641 10.0021 2.7924 3.1909 4.4075 3.6128 3.9832 8.5991 8.8546 9.2531 7.1131 7.7331 8.3531 7.7331 8.8451 8.0197 8.8932 8.9696 8.6622 8.1592 7.441 10.8681 6.3788 9.6772 10.0757 4.0135 3.615 5.1021 3.7619 8.8451 9.4651 10.0851 3.0938 10.6412 10.8681 10.0212 2.2221 1.888 11.1972 9.7942 2.5369 2 8.0622 10.8681 12.6002 11.1972 8.0622 10.8681 9.4651 12.9292 -3.056 -0.69 -0.69 2.81 0.81 -0.19 -5.19 -1.69 -2.19 0.81 2.81 -1.69 0.81 -4.1309 2.81 -0.69 -1.69 -0.19 -1.69 -2.19 1.31 -0.19 0.81 1.4836 -2.19 -2.556 -1.69 1.31 -1.3478 2.31 2.31 -2.659 -3.19 -3.19 -0.19 0.7176 2.6162 -3.4638 2.81 -3.6376 1.31 -0.69 2.31 -3.69 -1.9912 -1.19 3.81 -3.9482 1.31 -2.302 -3.2804 -3.19 -4.69 4.31 4.31 -3.69 -5.19 -4.69 5.31 5.31 5.81 -1 -1.0911 -0.0823 -0.7726 -1.0794 -1.4779 0.7274 0.7023 1.3926 1.6441 1.12 -2.5 1.4177 0.7274 -0.7653 -1.1357 -1.9304 2.93 -3.0823 -3.7726 -3.19 -3.81 -3.19 3.43 -0.19 0.3191 0.2427 1.1161 2.5085 3.2268 2.7238 -2 -3.5917 2.2274 2.9177 2.2023 2.8926 -4.7473 -1.3846 -1.19 -1.81 -1.19 -4.5549 0.7731 1.62 1.8469 -1.8879 -3.473 -2.57 -5 3.43 2.5 4 4 -3.38 -5.81 5.62 5.62 6.43 -5.81 8 8 5 5 6 5 8 8 5 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 21 25 26 26 31 32 32 35 40 44 44 45 47 47 48 50 52 53 54 55 56 57 59 60 38 40 18 19 24 33 32 38 39 40 45 46 48 52 53 50 54 55 51 51 56 57 59 60 58 58 61 61 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1500 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 6 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 (3R,6S,9S,12S,15S,18S)-18-(4-aminobutyl)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-isopropyl-1,4,9,10-tetramethyl-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)-1,4,9,10-tetramethyl-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>R</I>,6<I>S</I>,9<I>S</I>,12<I>S</I>,15<I>S</I>,18<I>S</I>)-18-(4-aminobutyl)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1<I>H</I>-indol-3-ylmethyl)-1,4,9,10-tetramethyl-15-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 (3R,6S,9S,12S,15S,18S)-18-(4-aminobutyl)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-1,4,9,10-tetramethyl-15-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)-1,4,9,10-tetramethyl-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 (3R,6S,9S,12S,15S,18S)-18-(4-aminobutyl)-12-benzyl-6-(4-hydroxybenzyl)-3-(1H-indol-3-ylmethyl)-15-isopropyl-1,4,9,10-tetramethyl-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/C46H60N8O7/c1-28(2)40-43(58)50-36(24-30-14-8-7-9-15-30)44(59)52(4)29(3)41(56)49-37(25-31-19-21-33(55)22-20-31)45(60)54(6)39(26-32-27-48-35-17-11-10-16-34(32)35)46(61)53(5)38(42(57)51-40)18-12-13-23-47/h7-11,14-17,19-22,27-29,36-40,48,55H,12-13,18,23-26,47H2,1-6H3,(H,49,56)(H,50,58)(H,51,57)/t29-,36-,37-,38-,39+,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIPRHTXZCPIYPG-UNNGUJMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 836.45849628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H60N8O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 837.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)N(C(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)C)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)C)CC5=CC=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 210 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 836.45849628 61 6 6 0 0 0 0 0 1 -1