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33 34 35 35 36 36 37 37 38 38 39 39 40 40 40 41 41 42 42 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 49 49 49 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 63 63 63 64 65 65 65 66 66 66 67 67 68 68 68 69 69 69 70 70 71 71 71 22 26 26 29 27 31 27 32 23 36 24 50 25 48 34 37 36 42 34 44 28 98 30 99 33 107 35 111 38 114 41 64 39 120 43 123 48 50 64 27 28 72 24 29 73 25 74 26 75 76 77 30 78 40 79 32 80 33 34 81 43 82 35 83 84 37 85 38 86 45 87 39 88 41 89 90 91 92 42 93 49 94 95 96 46 47 97 100 101 102 51 103 104 53 105 106 52 108 109 110 54 55 112 113 60 63 115 59 116 117 56 118 119 57 121 122 58 124 125 61 126 127 62 128 129 65 130 131 66 132 133 62 134 135 136 137 138 139 140 67 68 141 142 143 144 145 69 70 146 147 148 149 150 151 71 152 153 154 155 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 2 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 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 1 1 1 1 1 1 1 1 1 1 1 22 1 27 28 72 3 1 23 5 24 29 73 3 1 24 6 23 25 74 3 1 25 7 24 26 75 3 1 26 1 2 25 76 3 1 27 3 4 22 77 3 1 28 11 22 30 78 3 1 29 2 23 40 79 3 1 30 12 28 32 80 3 1 31 3 33 34 81 3 1 32 4 30 43 82 3 1 33 13 31 35 83 3 1 34 8 10 31 84 3 1 35 14 33 37 85 3 1 36 5 9 38 86 3 1 37 8 35 45 87 3 1 38 15 36 39 88 3 1 39 17 38 41 89 3 1 41 16 39 42 93 3 1 42 9 41 49 94 3 1 44 10 46 47 97 3 1 52 48 60 63 115 3 1 67 64 69 70 152 71 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 18.9223 14.3209 23.5524 21.6741 11.0956 6.5857 12.6537 22.9267 9.3636 22.5431 19.7972 19.0716 22.6871 21.6354 11.0956 7.6315 9.3636 20.9484 14.3847 3.4544 8.4976 21.4113 11.0956 9.482 12.6886 15.9286 22.0369 20.4228 12.7092 20.06 24.1633 20.6856 23.203 23.8169 22.551 10.2296 22.4461 10.2296 9.3636 12.7441 8.4976 8.4976 20.3228 20.4519 21.4662 17.7239 21.1166 13.5017 7.6315 4.2498 14.5945 13.4668 20.802 2.6759 11.334 2 8.2239 2.2804 21.4667 14.3149 5.5328 3.4929 12.5839 7.6315 21.152 14.28 6.7655 21.8167 5.8995 6.7655 5.8995 21.8554 11.5378 9.2812 13.1437 16.088 22.0716 19.81 13.1664 19.8351 24.7828 21.0735 23.4428 23.2369 22.417 10.2296 22.1872 10.2296 8.8266 12.1245 12.7658 13.3638 7.9606 8.4976 19.7929 19.9138 21.0719 20.0222 18.8467 21.3424 20.8587 21.59 17.637 17.4642 21.6623 21.5012 22.9872 7.9415 7.0946 7.3215 21.1356 14.333 14.5097 11.6326 13.4452 20.2563 20.4174 2.3048 3.257 9.9005 10.9204 11.4313 20.7235 1.5005 2.6188 7.6939 8.495 1.6957 2.8836 22.0124 21.8513 14.5471 14.9213 4.9321 5.9542 2.8735 4.0283 12.875 12.0365 12.2928 20.6063 20.7674 14.8996 14.2584 13.6604 21.3535 22.2288 22.2799 6.2095 5.3625 5.5895 7.3024 5.5895 5.3625 6.2095 8.0728 9.2242 2.2991 4.2543 8.1116 7.642 10.7305 -3.7189 8.1116 -7.1476 6.5947 4.731 -0.2766 -1.4725 6.1116 6.1116 5.1116 2.3906 10.7909 5.9731 4.6116 5.9663 9.1116 9.1398 9.7311 9.3649 5.1862 5.8146 9.1398 4.8827 -0.9038 4.1026 -1.1333 -4.146 -1.8747 7.6116 -2.8564 6.6116 6.1116 8.1404 6.6116 7.6116 3.1707 -9.6494 -3.0561 -11.4353 -10.3965 11.2604 8.1116 5.367 -12.3513 12.2598 -11.3457 2.5114 -12.3181 -0.6785 -11.3387 -3.9271 -12.0928 12.7897 -9.4977 -6.9539 12.7292 5.1116 -13.042 13.7891 4.6116 -13.7891 5.1116 3.6116 3.1116 6.3989 8.677 9.7263 10.1521 9.964 4.5671 5.7205 8.7209 4.305 -0.8784 3.6189 -0.5615 -4.365 -1.2694 8.2316 -3.4198 5.9916 5.8016 8.1187 7.5207 8.162 6.9216 8.2316 3.4926 2.7048 -9.6398 7.1725 4.1532 -2.4486 -3.1799 -3.6636 -12.0492 -10.8723 -10.6908 -9.9102 0.2659 8.6485 8.4216 7.5746 -1.8395 -12.9134 -11.7371 6.4216 12.8794 -11.0513 -11.832 3.008 2.2951 4.8016 -12.78 -11.7058 1.8128 -0.3112 -0.7165 -11.6604 -10.7811 -3.7208 -3.7836 -12.3871 -11.6065 12.2148 12.9186 -9.6514 -9.0429 -6.9264 -6.6413 13.2767 13.0203 12.1818 -12.7477 -13.5283 13.8107 14.4087 13.7674 -14.2012 -14.2523 -13.377 5.6485 5.4216 4.5746 3.3016 3.6485 2.8016 2.5746 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 44 52 1 5 6 7 1 3 11 40 12 3 43 13 10 14 5 45 15 17 16 49 47 63 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000244891200000000000000000001A00000800000D14B08003020800000600880220D20800000000000000000801000040111412002100225000050000072181C8E8AC8800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbutanoic acid [30-[[3,4-dihydroxy-6-methyl-5-[(E)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [30-[3,4-dihydroxy-6-methyl-5-[(<I>E</I>)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0<SUP>3,8</SUP>.0<SUP>10,15</SUP>]tritriacontan-33-yl] 2-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-(hydroxymethyl)-13,31-dimethyl-30-[6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-4,5,11,12-tetrakis(oxidanyl)-27-oxidanylidene-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylbutyric acid [17-amyl-30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5,11,12-tetrahydroxy-27-keto-13,31-dimethyl-6-methylol-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGRGOOVTCYVEDQ-KIBLKLHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1020.55050968 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C50H84O21 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1021.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)OC(=O)/C(=C/C)/C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 294 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1020.55050968 71 22 0 22 1 1 0 0 1 -1