16072305 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 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 4 5 5 6 7 8 8 9 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 25 25 26 26 27 27 27 29 30 30 31 31 31 32 32 32 33 33 34 34 35 35 35 36 36 38 39 39 40 40 40 41 41 41 42 42 43 43 45 45 46 46 48 48 48 49 49 49 50 50 50 51 51 52 52 53 54 54 55 55 56 56 57 57 58 58 59 60 60 61 61 62 62 63 63 64 65 65 66 66 67 67 68 68 69 69 70 70 70 70 72 72 72 73 73 73 74 74 74 75 75 75 76 76 77 77 77 78 78 78 24 89 28 29 33 112 39 118 37 38 45 122 44 46 125 47 53 71 76 25 26 29 31 34 38 28 35 95 30 44 99 37 40 107 36 49 110 42 47 111 43 53 117 52 128 129 24 26 27 79 25 80 28 81 82 83 84 85 86 30 39 88 32 37 87 33 90 91 34 92 93 94 36 96 97 41 98 42 100 101 44 45 102 43 103 104 46 105 47 106 48 108 50 109 51 113 114 52 115 116 119 120 121 54 55 123 124 56 57 126 58 127 60 61 59 130 59 131 132 62 133 63 134 64 135 64 136 65 66 67 68 137 69 138 71 139 71 140 72 73 141 142 74 143 144 75 145 146 76 147 148 77 149 150 151 152 78 153 154 155 156 157 1 1 2 2 1 1 1 1 2 2 1 1 2 1 1 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 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 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 23 24 27 26 79 2 1 24 1 23 25 80 1 1 25 14 24 28 81 1 1 30 17 29 39 88 1 1 31 15 32 37 87 1 1 33 4 34 32 92 2 1 36 19 35 41 98 3 1 40 18 45 44 102 2 1 42 20 46 38 105 2 1 43 21 41 47 106 3 1 45 8 40 48 108 1 1 46 10 42 50 109 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 3.2667 4.1162 7.2143 12.7423 8.4463 10.5205 12.4874 10.9399 7.5803 12.4932 8.435 9.6766 6.899 5.8482 11.9104 5.8482 8.4463 9.3123 6.1726 10.0944 8.0036 3.8071 4.6503 4.2452 4.9822 5.639 4.1503 4.9822 6.7142 7.5803 11.0444 11.2536 12.2423 12.6474 5.8482 6.5553 10.1783 11.9104 7.5803 9.3123 7.5553 10.9604 8.2624 8.4463 9.9551 11.5243 9.2284 9.6131 5.1812 11.9361 10.2559 4.7985 8.7107 11.2407 9.9138 8.4519 11.8835 10.5566 11.5414 7.486 9.159 7.2272 8.9002 7.9343 7.6754 6.7095 8.3825 6.4507 8.1237 4.4495 7.1578 4.7083 3.4836 5.6742 3.2247 5.933 2.2588 2 4.0311 4.0834 4.2052 6.2555 5.6381 4.6872 3.8403 3.6134 10.3573 8.1172 2.8526 11.2545 10.6371 12.8615 13.0128 13.1839 6.4682 5.2493 5.5382 5.9472 8.9832 7.3682 6.9697 10.1111 8.0922 7.3948 10.3825 8.7008 8.6923 10.3536 11.7432 6.5501 10.0944 13.3623 9.2145 9.0762 5.2082 4.5759 7.4047 8.4463 12.5011 12.1915 11.3712 11.3384 4.7715 5.4038 12.6607 11.4527 9.3033 3.5698 3.4296 12.494 10.3446 11.94 7.0476 9.7579 6.6283 9.3386 6.2711 8.9814 5.8518 8.5621 4.5035 5.0671 4.6543 4.0907 3.4295 2.8659 5.7283 6.2919 3.2788 3.8424 5.879 5.3154 2.2048 1.6412 1.4011 1.8395 2.5989 7.746 5.7851 6.4191 6.726 9.2851 3.3454 2.4684 6.3775 5.7851 4.2082 4.2385 1.9567 -5.0636 7.7851 4.2851 5.7851 7.2851 4.7851 3.1541 3.1297 2.405 1.9692 8.86 7.9522 7.2851 8.7569 9.726 6.2851 7.2851 7.7851 4.7851 5.7569 5.86 4.9522 4.7851 4.078 4.2851 3.2851 8.7851 5.7851 4.078 3.6297 3.3709 6.2851 6.5511 4.4556 3.6297 7.4908 3.0236 5.3668 8.2569 2.0997 1.6978 8.0832 9.1966 0.7319 8.8493 9.9626 9.789 0.4731 0.0248 -0.4928 -0.9411 -1.1999 -2.1659 -2.4247 -2.873 -3.3906 -3.8389 -7.5131 -4.0977 -6.5472 -7.7719 -6.2884 -8.7379 -5.3224 -8.9967 -9.9626 8.8278 7.3536 6.9404 8.823 9.3769 10.036 10.2629 9.416 5.2856 8.0951 8.2074 6.3769 5.823 5.8278 4.4513 5.263 5.7851 4.9456 4.2482 3.957 7.5951 9.3677 8.6774 5.4944 4.388 4.6769 4.253 2.9325 4.7851 7.0261 3.8755 2.6622 2.5097 6.726 7.9658 7.1808 3.643 3.1578 2.2445 9.9051 5.1114 5.9318 5.6222 6.8524 1.4803 1.9655 3.6112 7.5006 9.3042 1.3964 2.461 8.7416 10.5452 10.2639 0.9115 0.1853 -0.6533 -1.3795 -1.9863 -2.7125 -3.5511 -4.2773 -8.1308 -7.5672 -5.9296 -6.4932 -7.1543 -7.7179 -6.906 -6.3424 -9.3555 -8.7919 -4.7048 -5.2684 -8.379 -8.9426 -9.8021 -10.5615 -10.1231 5 5 5 5 5 5 3 5 6 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 24 25 30 31 33 36 40 42 43 45 46 51 51 54 55 56 56 57 58 60 61 62 63 65 65 66 67 68 69 27 1 81 39 87 4 19 102 105 21 8 10 54 55 57 58 60 61 59 59 62 63 64 64 66 67 68 69 71 71 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C000003060C0000000000000015000001E00100800000D3CE19806320683C006008802215210008208002420000888818E0CC80E763684F53B967928E6F61198A987BEC9F08EE000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-phenyl-ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3<I>R</I>,6<I>S</I>,9<I>S</I>,11<I>R</I>,15<I>S</I>,24<I>S</I>,25<I>S</I>,26<I>S</I>)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1<I>R</I>)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1<I>R</I>)-1-hydroxy-2-phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.0<SUP>9,13</SUP>]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-azanylethylamino)-3-(hydroxymethyl)-26-methyl-11,25-bis(oxidanyl)-15-[(1R)-1-oxidanylethyl]-2,5,8,14,17,23-hexakis(oxidanylidene)-6-[(1R)-1-oxidanyl-2-phenyl-ethyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-phenyl-ethyl]-2,5,8,14,17,23-hexaketo-26-methyl-3-methylol-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYBUOENGZWTZGU-JZCGONIASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1085.57973361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H79N9O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1086.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)C4C(C(CN4C(=O)C(NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC3=O)C(C)O)O)C(CC6=CC=CC=C6)O)CO)C)O)NCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=CC=C6)O)CO)C)O)NCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 335 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1085.57973361 78 12 10 2 0 0 0 0 1 -1