11125657 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 8 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 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 6 7 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 21 21 21 22 22 22 23 24 24 24 25 25 26 26 28 28 28 30 30 30 31 32 32 32 33 33 33 34 34 36 36 36 37 37 38 38 38 39 39 39 42 42 43 43 44 45 46 46 47 47 47 48 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 56 57 57 58 23 27 29 31 35 42 105 41 40 17 20 23 21 26 31 27 30 76 25 35 77 29 33 81 32 41 89 37 40 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5.6001 7.198 6.5964 6.3909 6.7583 10.064 4.2919 8.0981 7.332 5.5 7.9641 9.064 8.564 4.634 9.8796 7.232 7.3249 8.805 9.3463 8.198 8.935 8.0981 8.5299 8.8301 7.5412 6.366 9.7876 8.198 5.5 6.4659 7.5981 8.564 10.0163 7.0981 6.6218 5.5 5 5.8284 4.634 9.064 7.698 10.9332 9.3665 10.8483 4 5.4458 4.9046 7.698 11.8386 11.6687 3.5 3.5 12.659 12.5741 2.5 2.5 2 6.5095 7.2742 6.7049 9.3977 8.6662 9.6509 9.9068 8.9749 9.3004 9.4715 9.1195 8.4012 8.9015 7.542 6.9247 10.4066 9.8607 4.9631 7.9641 6.0989 7.5846 8.344 9.6629 6.892 6.1411 5.81 5.0616 5.5826 4.8923 6.3203 8.9414 7.6439 4.097 8.7487 4.8729 5.2085 6.0186 5.1419 4.3318 4.6672 9.6376 8.318 7.6979 7.078 11.8913 11.616 6.2833 3.81 3.81 13.2204 13.0827 2.19 2.19 1.38 -1.0641 -0.3418 2.5424 2.5509 -2.3877 1.3344 0.3103 1.3614 0.3011 4.0423 0.8011 -2.1806 2.0423 -0.5558 3.3011 -4.5464 0.8011 2.296 2.5256 1.129 3.5423 4.2094 -0.6989 5.1172 -1.6806 5.0141 0.3011 -1.9692 2.5423 1.8011 3.5423 -0.8146 1.1763 -2.9427 -1.6806 -0.5981 3.8011 2.6672 -1.2069 2.3011 0.3103 1.6764 -3.3268 -3.6949 -4.3231 2.6672 -2.1307 -0.8241 2.8263 -2.9021 -4.8949 1.8011 3.5332 -3.4739 -4.4703 1.8011 3.5332 2.6672 1.2488 2.914 2.2899 2.7075 3.1298 0.589 1.394 3.1976 3.7085 4.5202 5.3089 5.7237 -2.2965 5.6341 5.0802 -1.9344 -1.3536 0.4911 -2.8006 1.9616 -0.1947 1.9973 2.2028 -0.0401 -0.2066 4.3381 4.2395 2.8792 3.2777 -1.5843 -1.0476 1.0587 3.6111 -3.6423 -1.8934 -2.7035 -2.368 -0.2513 -0.5868 -1.3969 -5.1172 2.8263 3.4463 2.8262 -2.2844 -5.5127 1.733 1.2642 4.0701 -3.2107 -4.8248 1.2642 4.0701 2.6672 8 8 5 6 6 6 6 5 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 21 25 30 32 33 34 34 42 43 43 45 46 46 50 51 52 53 54 56 57 44 45 59 66 28 38 36 80 43 44 6 45 50 51 52 53 54 55 56 57 55 58 58 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C5800030600000000000005801F400001E00100800000D3CE19E063EC0F3C99200A8033577540082802031022008D9A1B864980A70F6C091B194600862B600D8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9S,15S,18S,21S,24S)-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-6-(phenylmethyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>S</I>,9<I>S</I>,15<I>S</I>,18<I>S</I>,21<I>S</I>,24<I>S</I>)-6-benzyl-21-[(1<I>R</I>)-1-hydroxyethyl]-15-(1<I>H</I>-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.0<SUP>9,13</SUP>]heptacosane-2,5,8,14,17,20,23-heptone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9S,15S,18S,21S,24S)-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-[(1R)-1-oxidanylethyl]-6-(phenylmethyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCYCNNNVEBIXIM-SKOSDCFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 798.40646071 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H54N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 798.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 222 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 798.40646071 58 7 7 0 0 0 0 0 1 -1