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4.0327 5.434 7.586 5.0024 5.0024 4.0135 3.3517 2.5427 4.4395 5.586 6.086 6.086 7.086 7.086 4.0562 4.0562 8.586 3.1901 9.086 8.5156 3.1901 8.1806 7.8672 8.829 2.3241 3.2062 6.8837 2.3241 8.7493 2.3082 3.5645 10.086 8.586 1.4141 3.9792 6.2352 9.5124 1.4061 7.8461 9.8277 5.9805 6.315 3.2979 0.5381 6.8626 7.7664 4.1945 5.4916 9.4314 5.1367 6.8632 6.0398 5.022 9.9989 5.1877 4.2177 5.0837 3.3517 5.0837 4.2177 3.3517 4.2177 3.3517 6.8158 3.8517 2.8517 7.6818 6.1936 5.5034 5.5034 6.1936 7.6686 6.9783 6.9783 7.6686 5.195 9.1686 8.4783 9.396 8.8675 7.9144 7.6009 9.2028 6.8342 9.3334 10.086 10.706 10.086 8.049 8.276 9.1229 5.7148 9.463 10.1304 9.5619 7.7339 9.8593 10.4469 9.7961 4.5339 5.7143 5.4206 6.2467 6.7814 6.8749 3.8954 3.1325 2.7003 6.7504 6.2528 6.9748 0.8461 0 0.2302 8.2768 9.8756 5.6269 0.0134 6.8138 6.0893 5.6263 4.8834 4.4178 10.5094 10.3508 9.4884 4.5685 5.2193 5.8069 2.8147 5.6207 2.8147 4.2177 2.8147 2.4872 7.3718 8.2187 7.9918 5.7078 12.0547 12.5183 15.3111 11.5259 17.6655 16.6345 12.4677 15.1376 13.5776 18.8339 13.5012 2.62 4.12 1.12 8.3814 7.3633 15.6345 16.4392 14.8298 17.202 4.12 5.7078 7.4679 15.6345 14.7685 16.5005 14.7685 16.5005 16.1345 15.1345 15.6345 14.6345 16.5005 14.1029 16.6345 15.0451 13.3417 15.8064 15.1345 13.593 13.5226 16.1345 16.8032 13.0652 11.9553 16.5005 17.3666 14.6277 12.9041 12.7614 14.1827 13.5861 17.2325 15.7553 13.9519 11.7645 10.9915 13.0894 17.4135 18.2293 18.1855 11.1971 12.598 18.5205 18.6587 18.0912 11.3469 11.7747 19.5192 2.62 2.12 2.12 1.12 3.62 1.12 0.62 5.12 2.12 6.6588 6.6588 2.62 14.1579 14.5564 16.7126 17.1111 14.5564 14.1579 17.1111 16.7126 17.0286 15.4224 15.0239 17.0375 13.5924 14.4852 12.7817 15.3117 14.1406 17.0109 17.1205 16.5005 15.8805 17.0566 17.9035 17.6766 13.0984 14.8007 14.2321 13.5647 16.6228 16.3745 15.7237 15.1361 16.865 13.392 14.2181 14.5119 15.7527 11.4984 10.8261 10.3939 11.1568 16.8037 17.5257 18.0232 12.5513 12.7815 13.6275 18.5812 17.6609 10.592 14.8339 19.2767 17.4732 11.2082 10.7426 11.4856 12.1265 11.2642 11.4228 19.5508 20.1384 19.4876 2.43 0.81 0.81 0 3.81 7.1604 3.1569 2.93 2.0831 8 8 8 8 8 8 5 6 5 5 8 8 6 6 8 6 8 6 5 8 8 8 8 8 8 8 1 1 23 23 33 33 35 37 38 39 40 41 42 44 45 46 49 51 54 71 71 72 73 74 76 80 78 80 78 81 40 41 52 4 3 55 49 45 56 6 53 58 53 8 60 72 73 74 76 77 77 81 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE004000000000000000000000000001624400003C608100000000004001D000001E04140800000D1CE1DA063F9F93D85608AD03B5F77F0282F8A9753A3969C80DEE3CDA9C773686FD3FB67B68EFF5978CB9E7F8FFFEEEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate;[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;acetic acid [(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[(7<I>S</I>,9<I>Z</I>,11<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>Z</I>,21<I>E</I>)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1&apos;-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1<SUP>4,7</SUP>.0<SUP>5,31</SUP>.0<SUP>26,30</SUP>]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4&apos;-piperidine]-13-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;acetic acid [(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-1'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H62N4O11.C12H9N3O5S/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57);2-6H,1H3,(H,13,14,17)/b13-12-,20-15-,24-14+;/t23-,25-,26+,27+,30-,37-,38+,41-,45-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUYPRVRWOANZBC-AOWVFDEDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1153.46780038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C58H71N7O16S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1154.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1/C=C\C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)[C@](O6)(O/C=C\[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 348 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1153.46780038 82 9 9 0 3 3 0 0 2 -1