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1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 35 37 52 38 95 2 1 37 4 35 39 96 1 1 38 3 35 42 97 1 1 39 37 44 55 98 1 1 42 38 51 56 99 1 1 44 6 54 39 100 2 1 46 2 50 5 58 2 1 51 8 57 42 107 2 1 54 44 60 61 111 1 1 57 51 120 63 132 5 2 1 61 54 130 66 134 67 2 1 65 62 70 67 66 135 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 6.6319 8.3453 2.2156 0.7203 6.4115 2.0025 9.4211 3.1834 10.3253 5.9231 7.8486 0.4846 4.8428 5.7088 3.9768 6.7599 5.3586 3.2932 5.8768 5.8768 6.8657 7.4409 8.2499 6.3531 5.2932 4.7932 4.7932 3.7932 3.7932 6.823 6.823 2.3084 7.689 1.9664 2.5656 7.689 1.6234 2.7466 1.4425 8.5551 7.673 3.57 8.5551 2.01 8.571 7.3146 2.6092 1.1003 9.4651 6.9 3.7509 3.278 9.4731 3.0068 0.5521 4.5693 4.6931 7.5813 10.341 2.8155 3.5742 6.9454 5.3416 1.332 6.122 4.5711 5.1385 3.6128 1.2957 6.3312 6.5749 5.7088 7.4409 5.7088 6.5749 7.4409 6.5749 7.4409 3.9768 6.9409 7.9409 3.1108 4.6855 5.3758 5.3758 4.6855 3.2106 3.9008 3.9008 3.2106 5.6842 1.6978 2.3084 1.4914 3.1828 1.4674 2.1567 0.8714 3.9854 1.6079 3.0841 3.0077 2.1342 1.4103 0.5634 0.7903 3.1337 2.8428 3.7196 3.7131 3.2231 0.8343 0 0.2699 6.3057 4.5469 5.1889 4.5918 0.2098 5.045 6.9838 7.7467 8.1789 2.2041 2.7123 3.4268 10.0331 10.8792 10.649 3.3081 1.4633 5.0927 10.8657 4.8372 4.8016 3.0528 3.879 4.1727 0.6761 1.2733 1.9153 6.9375 6.4609 5.7249 7.9778 5.1719 7.9778 6.5749 7.9778 8.3053 3.4208 2.5738 2.8008 5.7078 12.3137 13.3843 15.1209 11.785 18.3571 16.8935 11.8573 15.3967 13.3769 18.8872 13.4471 2.62 4.12 1.12 8.3814 7.3633 15.8935 16.6983 15.0888 17.461 4.12 5.7078 7.4679 15.8935 15.0275 16.7596 15.0275 16.7596 16.3935 15.3935 16.0673 14.8935 17.0069 15.2152 16.8935 15.5502 14.2317 16.5337 15.3935 13.852 13.6642 16.3935 17.3571 13.3243 12.2143 17.7729 17.5069 14.8867 13.1631 12.6807 14.5134 13.8451 17.2773 16.9889 13.628 12.3457 11.2505 13.3484 16.1434 18.1007 18.4578 11.5844 12.916 19.0253 18.021 18.8444 10.9542 11.9167 20.0032 2.62 2.12 2.12 1.12 3.62 1.12 0.62 5.12 2.12 6.6588 6.6588 2.62 14.4169 14.8154 16.9716 17.3701 14.8154 14.4169 17.3701 16.9716 17.2876 15.9596 15.4473 16.6083 15.2738 14.9502 14.0409 16.2923 14.1244 17.8291 17.3744 18.2479 18.1714 18.0438 17.8169 16.9699 12.6222 14.0717 14.0782 14.955 16.6963 17.5409 17.2711 16.4368 17.1948 13.0084 13.6056 14.2476 15.4727 12.8562 11.0852 10.653 11.4159 16.2465 15.532 16.0402 12.8103 13.0405 13.8865 18.6607 18.6631 11.0166 15.0929 17.461 19.3648 10.688 10.3942 11.2204 11.9392 11.2971 11.8942 19.8735 20.6095 20.1329 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 6 8 8 6 5 8 5 8 6 6 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 2010.07.16 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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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>E</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>E</I>,21<I>Z</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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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-NJTFUPERSA-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