11528171 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 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 33 33 34 34 34 35 35 36 36 37 37 37 38 38 39 40 40 40 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 53 54 55 55 55 56 56 56 57 57 58 58 59 59 60 60 61 61 62 62 64 65 65 66 67 67 67 68 68 68 69 70 72 72 72 69 70 21 25 25 28 22 32 23 85 24 86 38 39 34 54 36 55 39 51 32 35 113 47 131 57 63 54 61 141 63 66 145 71 146 22 26 27 23 73 24 74 25 75 76 77 78 79 80 81 82 29 30 83 31 33 84 40 41 43 87 88 37 42 89 35 38 90 36 91 39 92 45 46 94 44 93 95 96 97 98 48 99 47 49 100 101 102 103 104 105 106 107 108 109 110 111 50 112 52 53 114 115 116 59 117 118 58 119 120 56 121 122 123 124 60 125 126 127 57 128 129 61 130 62 63 64 132 65 66 67 133 64 134 135 68 69 70 136 137 138 72 139 140 71 71 142 143 144 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 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 2 1 1 1 1 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 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 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 22 5 23 21 73 2 1 23 6 22 24 74 1 1 24 7 23 25 75 1 1 25 3 4 24 76 1 1 28 4 30 29 83 2 1 29 28 31 33 84 1 1 34 9 38 35 90 2 1 35 13 36 34 91 2 1 36 10 39 35 92 2 1 38 8 44 34 93 2 1 39 8 36 11 95 2 1 47 14 50 42 112 2 1 57 15 56 61 130 1 1 61 17 57 67 133 1 1 30 28 40 41 99 48 2 1 33 29 89 42 49 47 2 1 48 41 53 52 121 56 2 1 58 51 63 62 64 134 1 1 59 50 132 64 135 62 2 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 2.5369 4.269 12.0632 12.9292 12.9292 14.6613 14.6613 8.5991 6.8671 10.3312 10.3312 14.6613 8.5991 8.5991 12.9292 6.001 11.3016 12.0632 6.001 2.5369 12.0632 12.9292 13.7953 13.7953 12.9292 11.0632 11.5632 12.0632 11.1972 12.0632 11.1972 13.7953 10.3312 7.7331 8.5991 9.4651 13.7953 7.7331 9.4651 11.7212 12.9292 10.3312 10.3312 6.8671 14.6613 12.9292 9.4651 12.9292 10.6732 9.4651 10.3312 13.7953 12.0632 6.001 11.1972 13.7953 12.9292 11.1972 10.3312 5.135 12.2865 11.1972 12.0632 10.3312 4.269 5.135 13.0524 4.269 3.403 4.269 3.403 3.403 12.3923 13.7953 14.3322 12.3923 11.0632 10.4432 11.0632 12.1002 11.2532 11.0263 12.6002 10.6603 15.1982 15.1982 11.8078 11.4092 9.7942 7.7331 9.136 9.4651 7.7331 14.3322 10.0021 11.1386 11.5091 12.3038 13.4662 10.6412 9.7942 10.0212 7.1771 6.3301 6.5571 14.9713 15.1982 14.3513 13.2392 12.3923 12.6192 9.4651 9.136 10.0906 10.8852 11.2558 8.8546 9.2531 10.1191 9.7206 14.3322 11.7532 11.5263 12.3732 11.5072 11.7341 10.8872 14.0073 14.4058 12.1305 8.0622 10.8681 12.0244 11.7798 9.7942 13.451 13.5273 12.6538 4.8796 4.481 10.9031 3.713 2.866 3.093 6.001 2 -6 -9 4.5 3 7 6 4 -4.5 -6.5 -6.5 -4.5 7 -7.5 1.5 -3 -5 -1.4076 -4.5 -8 -8 5.5 6 5.5 4.5 4 5.5 6.366 2.5 3 1.5 4 7.5 2.5 -6 -6.5 -6 8.5 -5 -5 0.5603 1 1.5 4.5 -4.5 9 9 1 0 0.5603 -0 -3.5 -0.5 -0.5 -6 -6 -1.5 -2 -3 -0.5 -6.5 -1.234 -2 -3.5 -1.5 -6 -7.5 -0.5911 -5 -6.5 -8 -7.5 -4.5 6.31 6.12 4.81 3.69 6.12 5.5 4.88 6.676 6.903 6.056 2.19 3.31 5.69 4.31 3.8923 4.5826 2.81 -6.62 -6.81 -6.62 -4.38 8.19 -5.31 0.7724 -0.0223 0.3482 1.31 5.0369 4.81 3.9631 -3.9631 -4.19 -5.0369 8.4631 9.31 9.5369 9.5369 9.31 8.4631 1.62 -7.81 0.3483 -0.0223 0.7724 0.1077 -0.5826 -2.9174 -3.6077 -0.19 0.0369 -0.81 -1.0369 -6.5369 -5.69 -5.4631 -2.0826 -1.3923 -2.2907 1.19 -0.19 -0.6721 -1.788 -1.81 -1.066 -0.1926 -0.1162 -5.1077 -4.4174 -0.9327 -3.9631 -4.19 -5.0369 -8.62 -7.69 5 6 6 6 5 6 5 6 6 6 6 6 5 8 8 6 8 8 8 8 22 23 24 25 28 29 34 35 36 38 39 47 57 60 60 61 65 66 69 70 5 6 7 4 4 31 9 13 10 44 11 14 130 65 66 17 69 70 71 71 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E00060000000000000000000000000000000000344880000000000000010000001A02000800000D56B09823020E80000600880220D20800020000242440088801040BC819373683371AA2714025E0150FB987C8ECBCCEA4200128009908004840025001321000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)tetrahydropyran-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methyl-1-oxopropoxy)-2-oxanyl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-3-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[[(3<I>E</I>,5<I>E</I>,8<I>S</I>,9<I>E</I>,11<I>S</I>,12<I>R</I>,13<I>E</I>,15<I>E</I>,18<I>S</I>)-12-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1<I>R</I>)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1R)-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dichloro-2-ethyl-4,6-dihydroxy-benzoic acid [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-5-isobutyryloxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-2-keto-9,13,15-trimethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29+,30+,33+,34+,40-,41+,42-,43+,44+,45-,46+,50-,51+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZVGNESXIJDCBKN-QQUDRTFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1056.4252209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H74Cl2O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1058.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)[C@@H](C)O)\CO[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 267 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1056.4252209 72 14 14 0 5 5 0 0 1 -1