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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 10.3312 11.1972 6.759 9.4651 14.7478 10.9092 15.7456 10.8764 7.7331 6.001 10.3312 6.8671 11.0682 12.7359 8.3676 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 9.4651 11.1972 10.3312 10.3312 11.1972 9.6743 10.3312 7.737 10.6631 14.5557 13.9011 9.0536 11.0996 9.5177 14.0529 14.2284 9.4683 14.9248 10.4981 14.8418 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 8.4377 2 11.7169 9.5559 9.8316 13.8373 13.6867 12.7235 9.1023 15.2699 14.3508 10.8681 15.4205 16.1465 15.6549 15.8233 15.3517 15.2889 14.4144 11.5261 -0.6345 -6.0754 -2.1345 -2.6345 -2.1345 -1.1345 -1.1345 -2.1345 -6.6345 -5.1345 2.6292 -1.1345 -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 -0.6345 -4.1345 -1.1345 -0.6345 -5.1345 0.3655 0.8655 0.3655 -0.6345 0.8655 -2.1345 -2.6345 0.3655 -1.1345 1.8373 -5.6345 2.4208 1.9404 5.2436 4.4877 2.6661 2.8794 4.8893 -1.0812 6.1886 3.6149 0.2066 3.7222 3.2493 5.3838 5.0546 6.9445 -3.383 -3.8007 -4.6123 -5.1772 -5.7263 -5.1724 -1.4445 -0.3245 -2.4445 -4.4445 -1.4445 -6.0754 -5.0268 -5.7171 0.3655 0.9855 0.3655 -3.9445 1.1762 0.6755 -0.1094 -0.1094 -0.1595 -0.1595 -2.7201 -1.2421 -0.5519 -2.4445 0.9048 -2.4901 5.7123 5.0982 4.2051 2.5947 -0.8245 2.9365 5.5081 4.3547 6.6696 5.887 5.8344 4.1154 -0.3084 0.441 -6.9445 4.4458 4.9375 5.6635 1.7536 6.5386 7.4132 7.3504 4.6958 3 8 8 3 3 3 3 3 3 3 8 8 3 8 8 8 3 3 8 8 8 1 21 21 26 28 32 33 34 35 39 42 42 43 47 47 50 51 52 53 54 58 46 45 50 27 2 36 38 37 5 40 45 47 46 50 53 54 63 61 58 60 60 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000D3CE5DE06B2CFF3C9920AA80325F25C40CAD220612A300899B1BE6C980B76FAE291B394700866D619F9D807BFDDF38EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[13-(2,3-dihydroxy-1-methyl-propyl)-8,22-dihydroxy-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(24),20,22-tetraen-4-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-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 2021.05.07 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-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 2021.05.07 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-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 2021.05.07 2-[13-[3,4-bis(oxidanyl)butan-2-yl]-34-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 2021.05.07 2-[13-(2,3-dihydroxy-1-methyl-propyl)-8,22-dihydroxy-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(24),20,22-tetraen-4-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IEQCUEXVAPAFMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 919.33818319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H53N9O15S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 920.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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)C(CO)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)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)C(CO)O)C5=C(N3)C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 919.33818319 64 11 0 11 0 0 0 0 1 -1