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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 10.3312 6.0352 7.7331 8.5991 4.269 7.7331 2.5369 9.4651 11.1972 6.759 9.4651 14.7478 15.7456 10.8764 7.7331 6.001 10.3312 6.8671 11.0682 12.7359 8.3676 10.3312 12.5409 15.2035 6.8671 6.13 6.5352 7.5239 6.8671 8.5991 6.001 5.135 9.4651 4.269 6.8671 9.4651 5.135 7.7331 8.5991 3.403 11.1972 9.4651 10.3312 10.3312 11.1972 10.3312 9.6743 7.737 10.6631 14.5557 13.9011 9.0536 11.0996 9.5177 14.0529 14.2284 14.9248 14.8418 9.4683 10.4981 10.9922 15.5377 14.8831 6.3003 5.7646 5.5936 5.916 7.523 8.1404 5.4641 5.672 5.4641 10.0021 4.8059 5.4152 8.8546 9.2531 5.755 5.135 4.515 10.8681 7.1966 6.3301 8.2006 8.9976 3.8015 3.0044 11.4009 11.8078 11.4092 3.732 11.6749 12.9504 14.9616 13.7929 7.8647 2 8.4377 11.7169 10.8681 9.7942 9.5559 9.8316 13.8373 13.6867 12.7235 15.2699 14.3508 9.1023 15.4205 16.1465 15.6549 10.753 15.8233 15.3517 15.2889 14.4144 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36 5 39 45 44 47 49 52 53 62 58 59 60 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1810 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 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000D3CE5DE06B2C1F3C9920AA80325725440CAD220610A300899B1B864980B70FAE0D1B1946008669600F9C807BF9DC28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13-(2,3-dihydroxy-1-methyl-propyl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-sec-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),19,21,23-tetraen-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-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),19,21,23-tetraen-4-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-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),19,21,23-tetraen-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-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),19,21,23-tetraen-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13-[3,4-bis(oxidanyl)butan-2-yl]-34-butan-2-yl-8-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),19,21,23-tetraen-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[13-(2,3-dihydroxy-1-methyl-propyl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaketo-34-sec-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),19,21,23-tetraen-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(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 2021.10.14 BOHCOUQZNDPURZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 902.35925299 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H54N10O13S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 903.0 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)N)O)C(C)C(CO)O)C5=CC=CC=C5N3 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)N)O)C(C)C(CO)O)C5=CC=CC=C5N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 902.35925299 63 11 0 11 0 0 0 0 1 -1