16153098 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 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 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1 1 1 1 1 1 1 2 2 2 2 2 2 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 2 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 22 26 28 31 34 3 1 23 25 29 32 35 3 1 24 27 30 33 36 3 1 25 23 29 40 46 3 1 26 22 28 41 47 3 1 27 24 30 42 48 3 1 28 22 26 64 67 3 1 29 23 25 65 68 3 1 30 24 27 66 69 3 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 12.422 8.6444 4.7066 12.8114 10.8014 8.4192 10.9057 10.3632 6.2066 11.8983 9.3582 7.4682 14.7136 13.5297 11.6802 15.9047 4.9601 4.2066 15.8716 6.0045 5.7066 10.2749 8.4316 7.0729 8.4758 9.9229 6.2068 10.9388 9.3189 6.2066 9.7389 8.8328 7.9389 11.0386 7.0889 7.0889 9.7389 8.8328 7.9389 10.2306 8.2552 6.2068 10.4751 8.077 7.0729 7.7012 9.4154 5.2968 11.2371 6.1909 6.1909 11.2329 7.4725 5.2968 10.4084 6.6858 5.2888 11.3455 8.5212 4.71 11.8262 5.2888 6.4681 11.4221 9.4421 5.7066 11.8781 9.9693 7.3159 7.7358 5.6906 4.2579 8.9967 4.2754 4.4894 10.1761 5.6651 3.7953 6.7118 9.0088 3.5945 9.6428 4.7986 3.5156 3.6743 3.7273 2.7387 2 2.7112 3.0892 12.9053 7.7233 4.2066 13.6469 11.7334 9.5153 13.9051 7.6 4.7066 14.3025 12.6737 10.6027 14.3884 6.679 4.2066 14.8398 14.2172 12.7464 15.3883 5.8812 4.7066 14.6688 13.8 12.7428 13.0013 12.3187 7.1041 7.5847 3.7316 3.7316 13.6927 13.2717 12.0567 11.7506 9.3281 9.3784 13.8092 14.4917 8.2192 7.7386 5.1815 5.1815 14.5375 13.7928 13.1449 12.498 10.4363 10.4448 14.4844 13.8019 7.0159 6.2249 3.7316 3.7316 15.2535 14.0198 12.2052 16.5246 4.8837 3.5866 -0.8717 1.235 -1.9413 -1.7284 3.9749 -0.7343 -0.0345 1.4485 -2.8074 -2.8958 4.3118 -1.9125 0.2596 3.6188 0.0643 0.0612 2.7927 2.3888 1.7929 1.4109 1.5228 -0.9766 2.369 -0.5749 3.368 -1.9459 -0.0749 -1.7662 2.8303 -1.0753 -0.0957 1.4598 -0.0749 -0.2684 2.4666 -1.6164 0.9459 -0.6095 0.9251 2.7096 -2.7557 0.9251 1.6911 -1.7235 1.4251 4.0789 -2.8644 -0.5817 -2.5543 2.9944 -2.1441 2.4067 -3.4518 1.432 -3.1922 3.899 -1.6233 4.2935 -3.4139 0.6299 1.5439 2.4736 -3.1543 -0.8908 1.8379 -1.9413 -1.896 3.5203 -0.9241 -4.0865 4.2063 -1.647 -4.2719 2.7386 -2.6625 4.256 -4.2508 0.1538 -4.3118 4.1776 -0.8576 -2.6325 -3.6629 2.0176 -3.0645 3.9822 -1.4046 -0.572 -2.4199 1.0816 0.0038 1.6244 -1.0753 -1.28 4.1494 -0.5061 0.0229 2.6168 -0.2093 -0.5949 4.0267 -0.2398 0.8983 3.0062 0.6567 1.1994 2.9658 0.4058 0.9175 2.4033 1.5228 2.132 0.7843 2.1104 0.6163 0.2046 1.656 1.0201 -0.6768 -1.4739 -1.8983 -0.7865 4.6785 3.5297 -1.0972 0.0985 -0.5896 -0.178 2.5852 3.2211 -0.6078 0.1892 -1.1686 -0.2418 4.4297 3.4321 -0.8371 0.3597 1.5109 1.0992 3.5267 3.4284 1.0553 0.2582 2.3381 0.2045 2.4193 0.0731 3.408 2.3888 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 22 23 24 25 26 27 28 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 39 40 40 41 41 42 42 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 56 57 58 59 60 61 62 63 70 70 71 71 72 72 73 74 75 76 76 77 77 78 78 79 80 81 82 83 84 85 85 86 86 87 87 106 106 107 107 108 108 34 35 36 46 47 48 67 68 66 37 38 37 39 38 39 43 49 45 50 44 51 43 44 45 43 52 44 53 45 54 56 58 55 59 57 60 55 61 56 62 57 63 58 61 59 63 60 62 70 71 72 76 77 78 73 74 75 73 79 74 80 75 81 82 84 83 80 82 79 83 81 84 85 86 87 88 89 90 88 89 88 90 89 90 112 113 112 114 113 114 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4590 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000800000E04A09802300EC0000600880220D208000208002020000088010608880D27368C311A827820A5E0150AA807CAE8FC8FC0000208001000008000041000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C93H36O21/c94-22(95)4-1-7-109-79(100)91-82(103)112-13-10-106-19-16-20-18-21(17-19)108-12-15-114-84(105)93(81(102)111-9-3-6-24(98)99)87-69-51-42-33-27-29-25-28-26-30(27)36-41-32(26)37-43-34(28)40-31(25)38-44(35(29)42)53(69)59-46(38)55-49(40)67-52(43)58-47(37)56-50(41)68-54-45(36)39(33)48-57(51)72(87)63-66-77-64-61(74(59)89(77,87)93)70(55)85(67,91)88(91)73(58)62-65(76(64)88)78(66)90(75(63)60(48)54)86(68,71(56)62)92(90,83(104)113-14-11-107-20)80(101)110-8-2-5-23(96)97/h16-18H,1-15H2,(H,94,95)(H,96,97)(H,98,99) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRWAWRADOSSEEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1488.17490815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C93H36O21 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1489.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C(=C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12)C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C(=C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12)C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1488.17490815 114 9 0 9 0 0 0 0 1 -1