171349 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 16 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 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 6 7 7 8 10 11 12 12 13 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 32 32 32 33 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 42 42 42 44 44 45 45 48 49 49 49 49 50 50 51 51 52 52 53 54 54 54 55 55 55 57 57 58 58 60 60 60 62 62 62 9 43 44 26 73 28 29 34 41 46 110 46 47 53 59 115 56 61 24 27 29 28 30 71 31 41 78 34 37 83 43 48 92 39 53 93 47 54 97 50 61 103 56 58 111 25 28 63 26 64 65 27 66 67 68 31 32 34 69 35 70 33 36 72 42 74 75 46 76 77 79 80 81 38 47 82 40 84 85 41 44 86 43 45 87 88 89 90 91 48 51 52 50 55 60 94 56 95 57 96 59 98 58 61 99 100 62 101 102 59 106 104 105 107 108 109 112 113 114 2 1 1 1 1 2 2 2 2 1 1 2 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 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 9 43 44 -1 3 1 24 15 25 28 63 3 1 26 2 25 27 66 3 1 30 16 32 34 69 3 1 31 17 29 35 70 3 1 32 30 33 36 72 3 1 37 18 38 47 82 3 1 39 20 41 44 86 3 1 49 50 55 60 94 3 1 50 22 49 56 95 3 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 8.9282 4.6322 6.3301 7.1962 6.3301 8.0622 8.9282 9.7942 8.0622 5.356 13.3448 9.5062 14.3427 9.4734 6.3301 4.5981 8.9282 5.4641 9.6652 11.3329 6.9646 11.138 13.8005 5.4641 4.7271 5.1322 6.1209 5.4641 7.1962 4.5981 8.0622 3.732 2.866 5.4641 8.0622 3.732 6.3301 7.1962 9.7942 8.0622 8.9282 2 8.9282 9.7942 8.2714 8.9282 6.3341 9.2601 13.1528 12.4981 7.6506 9.6966 12.65 8.1147 12.8254 13.4388 8.0653 13.5218 9.0952 14.1348 9.5892 13.4801 4.8974 4.3616 4.1906 4.513 6.12 6.7374 4.0611 8.5991 4.0611 4.269 4.0122 2.4675 3.2646 7.4516 7.8501 9.4651 4.352 3.732 3.112 5.7936 4.9272 6.7976 7.5947 9.9979 2.31 1.4631 1.69 10.4048 10.0063 10.2719 11.5475 13.5587 12.3899 7.0348 6.4618 10.314 8.153 8.4287 12.4344 12.2837 11.3205 13.867 12.9478 7.6994 14.0176 14.7436 14.2519 9.4651 14.4203 13.9488 13.886 13.0114 10.1231 -0.6345 -6.0754 -2.1345 -2.6345 -1.1345 -2.1345 -6.6345 -5.1345 -1.1345 2.6292 -1.8004 4.6339 3.6772 6.377 -4.1345 -2.1345 -3.6345 0.3655 1.0326 -1.9084 3.8424 5.2419 1.7367 -3.6345 -4.3016 -5.2094 -5.1063 -2.6345 -3.6345 -1.1345 -4.1345 -0.6345 -1.1345 -0.6345 -5.1345 0.3655 0.8655 0.3655 -2.1345 0.8655 -2.6345 -0.6345 0.3655 -1.1345 1.8373 -5.6345 2.4208 1.9404 5.2436 4.4877 2.6661 2.8794 -1.0812 4.8893 6.1886 3.2493 3.6149 0.2066 3.7222 5.0546 5.3838 6.9445 -3.383 -3.8007 -4.6123 -5.1772 -5.7263 -5.1724 -1.4445 -4.4445 -2.4445 -0.3245 -6.0754 -1.6094 -1.6094 -5.0268 -5.7171 -3.9445 0.3655 0.9855 0.3655 1.1762 0.6755 -0.1094 -0.1094 -2.7201 -0.0975 -0.3245 -1.1714 -1.2421 -0.5519 0.9048 -2.4901 5.7123 5.0982 2.5947 4.2051 2.9365 5.5081 4.3547 6.6696 5.887 5.8344 -0.3084 0.441 4.1154 4.4458 4.9375 5.6635 -6.9445 1.7536 6.5386 7.4132 7.3504 4.6958 3 8 8 3 3 3 3 3 3 3 8 8 8 8 8 3 3 8 8 8 1 19 19 24 26 30 31 32 37 39 40 40 45 45 48 49 50 51 52 57 44 43 48 25 2 34 35 36 38 44 43 45 48 51 52 60 56 57 59 59 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000D3CE5DE06B2CFF3C9920AA80325F25C40CAD220612A300899B1BE6C980A76FAE291B394700866D619F8D807BFD9F38EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-13,34-disec-butyl-27lambda4-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)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-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]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27&lambda;<SUP>4</SUP>-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]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-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]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13,34-di(butan-2-yl)-8,22-bis(oxidanyl)-2,5,11,14,27,30,33,36,39-nonakis(oxidanylidene)-27lambda4-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]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaketo-13,34-disec-butyl-27lambda4-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)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C39H53N9O13S/c1-5-17(3)31-36(58)41-13-28(51)42-26-16-62(61)38-22(21-8-7-19(49)9-23(21)45-38)11-24(33(55)40-14-29(52)46-31)43-37(59)32(18(4)6-2)47-35(57)27-10-20(50)15-48(27)39(60)25(12-30(53)54)44-34(26)56/h7-9,17-18,20,24-27,31-32,45,49-50H,5-6,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFENEIQMWRYNGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 887.34835395 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H53N9O13S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 888.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)CC)C5=C(N3)C=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)CC)C5=C(N3)C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 354 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 887.34835395 62 10 0 10 0 0 0 0 1 1000