26116 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 16 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 2 3 4 5 5 6 7 8 9 10 11 12 12 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 24 24 24 25 25 25 26 26 27 27 29 30 30 30 31 31 31 32 32 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 41 41 42 42 45 45 47 47 48 49 49 49 49 50 50 51 51 52 52 52 53 53 53 54 54 55 57 57 57 58 58 60 60 62 62 62 45 46 26 73 28 29 33 89 34 40 43 44 55 56 61 116 59 24 27 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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 9.4651 5.1691 6.8671 7.7331 2.5369 6.8671 8.5991 10.3312 5.893 13.8818 14.8796 10.0432 10.0103 6.8671 5.135 9.4651 6.001 10.2022 11.8699 7.5015 9.4651 11.6749 14.3375 6.001 5.264 5.6691 6.6579 6.001 7.7331 5.135 4.269 8.5991 3.403 6.001 8.5991 4.269 6.8671 3.403 7.7331 9.4651 10.3312 8.5991 9.4651 6.871 10.3312 9.4651 8.8083 9.797 13.6897 13.0351 8.1876 8.6516 13.3624 10.2335 13.1869 13.9758 14.6717 14.0587 10.1262 8.6022 9.6321 14.017 5.4343 4.8986 4.7275 5.05 6.657 7.2743 4.5981 4.8059 4.5981 9.136 4.5491 3.403 7.9885 8.3871 4.889 4.269 3.649 10.0021 6.3305 5.4641 2.783 3.403 4.023 7.3346 8.1316 10.5348 2 10.9417 10.5432 10.8088 12.0844 14.0956 12.9269 6.9987 7.5717 10.0021 8.9282 8.6899 8.9656 12.9713 12.8207 10.8509 11.8574 14.5545 15.2805 14.7889 14.4039 13.4847 8.2363 14.9572 14.4857 14.4229 13.5484 10.6601 -0.6345 -6.0754 -2.1345 -2.6345 -0.6345 -1.1345 -2.1345 -5.1345 2.6292 -1.8004 3.6772 4.6339 6.377 -4.1345 -2.1345 -3.6345 0.3655 1.0326 -1.9084 3.8424 -6.6345 5.2419 1.7367 -3.6345 -4.3016 -5.2094 -5.1063 -2.6345 -3.6345 -1.1345 -0.6345 -4.1345 -1.1345 -0.6345 -5.1345 0.3655 0.8655 -2.1345 0.3655 -2.6345 -2.1345 0.8655 -5.6345 2.4208 -1.1345 0.3655 1.8373 1.9404 5.2436 4.4877 2.6661 4.8893 6.1886 2.8794 -1.0812 3.2493 5.0546 0.2066 5.3838 3.6149 3.7222 6.9445 -3.383 -3.8007 -4.6123 -5.1772 -5.7263 -5.1724 -1.4445 -0.3245 -2.4445 -4.4445 -6.0754 -0.5145 -5.0268 -5.7171 0.3655 0.9855 0.3655 -3.9445 1.1762 0.6755 -2.1345 -2.7545 -2.1345 -0.1094 -0.1094 -2.7201 -0.9445 -1.2421 -0.5519 0.9048 -2.4901 5.7123 5.0982 4.2051 2.5947 -6.9445 -6.9445 5.5081 4.3547 6.6696 5.887 2.9365 5.8344 4.4458 4.9375 5.6635 -0.3084 0.441 4.1154 1.7536 6.5386 7.4132 7.3504 4.6958 8 8 3 3 3 3 3 3 3 3 8 8 8 8 8 3 3 8 8 8 18 18 24 26 30 31 32 33 37 41 42 42 47 47 48 49 50 51 54 60 46 48 25 2 34 36 35 5 39 45 46 47 48 51 54 57 56 60 61 61 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000D3CE5DE06B2C7F3C99208A8032572540082D220612A300899B1BE6C980A76FAE2D1B394700866D619F8D807BFD9F38EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14,30,33,36,39-octaoxo-34-sec-butyl-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0<SUP>6,10</SUP>.0<SUP>18,26</SUP>.0<SUP>19,24</SUP>]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-bis(oxidanyl)-13-(3-oxidanylbutan-2-yl)-2,5,11,14,30,33,36,39-octakis(oxidanylidene)-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14,30,33,36,39-octaketo-34-sec-butyl-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H54N10O12S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-62-38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JPQAXLYDHQQGBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 886.36433837 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H54N10O12S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 887.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 369 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 886.36433837 62 10 0 10 0 0 0 0 1 -1