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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 6.001 6.8671 7.7331 6.5011 8.5991 11.1972 12.9292 7.7331 6.001 5.135 9.4651 7.7331 10.3312 5.0351 2.5369 6.8671 7.8519 8.5991 5.135 6.8671 4.269 6.8671 6.001 9.4651 8.5991 4.269 8.4947 8.0516 5.8671 9.4651 6.001 9.4651 7.7331 3.403 5.367 9.4651 8.5991 10.3312 9.4651 4.3784 9.4651 10.3312 3.403 5.7722 4.1722 10.3312 8.5991 10.3312 3.634 3.2216 8.5991 10.3312 11.1972 10.3312 2.6836 2.4773 9.4651 12.0632 11.1972 12.0632 7.0791 8.4507 8.5991 4.5981 3.6584 4.0569 5.4641 7.0275 9.6772 10.0757 4.8796 4.481 4.5981 8.0197 8.8932 8.9696 8.6622 8.1592 7.441 5.9747 5.2845 8.8451 10.0021 8.3531 7.7331 7.1131 7.7331 2.7924 3.1909 8.8546 9.2531 10.8681 8.8451 9.4651 10.0851 10.6412 10.8681 10.0212 4.0135 3.615 6.3788 5.1021 8.0622 10.8681 3.7619 3.0938 8.0622 10.8681 2.5369 2 11.1972 9.7942 2.2221 1.888 9.4651 12.6002 11.1972 12.9292 2.81 -0.69 0.81 -3.056 -0.69 -0.19 -5.19 2.81 0.81 -1.69 0.81 -2.19 -1.69 -4.1309 2.81 1.31 1.4836 2.31 -0.69 2.31 -0.19 -1.69 -0.19 2.81 1.31 0.81 0.7176 2.6162 -1.69 -0.19 -2.19 -2.19 3.81 1.31 -2.556 3.81 -1.69 -0.69 -3.19 -2.659 -1.19 1.31 2.31 -3.4638 -3.6376 -3.69 4.31 4.31 -1.9912 -3.9482 5.31 5.31 -3.19 -4.69 -2.302 -3.2804 5.81 -3.69 -5.19 -4.69 0.7274 1.6441 2.93 -1 -0.0823 -0.7726 1.12 -1.0911 2.2274 2.9177 0.7023 1.3926 -2 0.3191 0.2427 1.1161 2.5085 3.2268 2.7238 -1.0794 -1.4779 -0.19 -2.5 3.81 4.43 3.81 -2.81 1.4177 0.7274 -3.0823 -3.7726 -2 -1.19 -1.81 -1.19 0.7731 1.62 1.8469 2.2023 2.8926 -3.5917 -4.7473 4 4 -1.3846 -4.5549 5.62 5.62 3.43 2.5 -2.57 -5 -1.8879 -3.473 6.43 -3.38 -5.81 -5.81 8 8 6 5 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 18 19 22 30 32 35 35 36 36 40 40 45 46 46 47 48 49 50 51 52 53 54 55 58 59 44 45 17 24 21 29 41 39 40 44 47 48 45 49 50 53 54 51 52 55 56 57 57 58 59 56 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-1,4,18-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 (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,18-trimethyl-3-(phenylmethyl)-6-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)-1,4,18-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)-1,4,18-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 (3S,6S,9S,12R,15S,18S)-9-(4-azanylbutyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,18-trimethyl-3-(phenylmethyl)-6-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-1,4,18-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)39-45(60)53(5)38(24-29-13-7-6-8-14-29)44(59)52(4)28(3)40(55)49-36(23-30-18-20-32(54)21-19-30)42(57)50-37(25-31-26-47-34-16-10-9-15-33(31)34)43(58)48-35(41(56)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,48,58)(H,49,55)(H,50,57)(H,51,56)/t28-,35-,36-,37+,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JOCSFFZMFPMZFX-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)NC(C(=O)NC(C(=O)N(C(C(=O)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)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)C)CCCCN)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