24847848 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 15 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 39 39 40 40 40 41 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 55 56 56 57 57 58 58 59 59 60 60 61 61 61 62 62 62 63 63 64 64 65 65 65 66 66 67 67 68 68 68 69 70 70 70 71 72 72 73 73 74 74 75 75 76 77 77 78 78 78 79 79 79 80 80 80 8 16 24 25 39 42 40 42 37 46 44 48 46 52 38 104 45 41 106 50 54 47 61 43 110 51 70 49 113 54 60 62 53 124 56 132 59 78 57 134 58 135 64 69 68 71 140 73 76 63 143 66 147 67 148 69 79 71 149 72 150 74 151 76 80 75 152 77 156 38 39 81 41 82 50 83 43 44 84 42 85 86 45 87 53 88 48 89 47 90 49 91 55 92 51 93 94 95 52 96 57 97 98 99 56 100 101 102 103 58 105 107 108 59 109 60 111 66 112 65 114 115 63 64 116 67 117 75 118 71 119 120 121 122 69 123 72 73 125 126 127 128 129 130 74 131 77 133 76 136 137 138 139 141 142 144 145 146 153 154 155 157 158 159 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 37 4 38 39 81 3 1 38 7 37 41 82 3 1 39 2 37 50 83 3 1 40 3 43 44 84 3 1 41 9 38 42 85 3 1 42 2 3 41 86 3 1 43 12 40 45 87 3 1 44 5 40 53 88 3 1 45 8 43 48 89 3 1 46 4 6 47 90 3 1 47 11 46 49 91 3 1 48 5 45 55 92 3 1 49 14 47 51 93 3 1 51 13 49 52 96 3 1 52 6 51 57 97 3 1 54 10 15 56 100 3 1 56 18 54 58 105 3 1 58 21 56 59 109 3 1 59 19 58 60 111 3 1 60 15 59 66 112 3 1 62 16 63 64 116 3 1 63 27 62 67 117 3 1 64 22 62 75 118 3 1 67 29 63 69 123 3 1 68 23 72 73 125 3 1 69 22 30 67 126 3 1 71 23 31 65 130 3 1 72 32 68 74 131 3 1 73 26 68 77 133 3 1 74 33 72 76 136 3 1 76 26 34 74 139 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 9.4651 7.7331 6.8671 6.8671 9.4651 5.135 5.135 8.5991 5.135 9.4651 6.8671 6.8671 3.403 5.135 10.792 10.3312 9.4651 10.7507 13.4044 2.5369 12.7203 9.4651 8.5991 9.9651 8.9651 9.4651 12.0632 11.476 12.0632 10.3312 6.8671 6.8671 6.8671 8.5991 7.7331 11.1972 6.8671 6.001 7.7331 7.7331 6.001 6.8671 7.7331 8.5991 8.5991 6.001 6.001 9.4651 5.135 8.5991 4.269 4.269 8.5991 10.4499 10.3312 11.0927 3.403 12.0775 12.4196 11.7768 6.8671 10.3312 11.1972 9.4651 7.7331 12.1188 11.1972 8.5991 10.3312 3.403 7.7331 7.7331 9.4651 7.7331 8.5991 8.5991 10.3312 13.7464 9.4651 9.4651 7.404 6.001 8.27 7.1962 6.538 6.3301 8.27 9.136 8.0622 6.001 6.001 10.0021 4.5981 8.2006 8.9976 4.269 4.269 7.9885 8.3871 10.0514 10.6412 10.8681 10.0212 4.5981 11.4913 4.5981 3.8015 3.0044 12.6881 6.8671 12.6316 11.3782 4.5981 6.2565 6.655 10.8681 11.7341 8.9282 8.3437 7.9451 12.6557 12.5173 11.7341 10.0021 8.0622 10.8681 2.783 3.403 4.023 7.1962 7.7331 10.1401 10.0021 2 13.3309 7.1962 8.2006 8.9976 8.0622 10.5851 10.7297 9.9326 12.6002 14.329 13.9584 13.1638 11.6881 12.0632 6.3301 6.3301 6.8671 7.7331 9.7751 8.9282 9.1551 11.7341 9.1551 10.0021 9.7751 6 1 2.5 -1.5 3 -1.5 -0.5 5.5 1.5 0 -3.5 4.5 -3.5 -4.5 1.1133 6.5 1 -1.5321 0.6946 -2 -1.1848 9 -6.5 5.134 6.866 -9 7.5 2.9927 9.5 10.5 -6.5 -7.5 -9.5 -10.5 8 -8 -0.5 -0 0 3 1 1.5 4 2.5 4.5 -2 -3 4 -3.5 -0.5 -3 -2 1.5 0.1736 4.5 -0.5924 -1.5 -0.4187 0.5209 1.287 -4.5 7.5 8 8 -5 2.2267 9 -7.5 9.5 -4.5 -6 -8 -8 -9 7.5 -9.5 -7.5 1.6343 11 -11 -0.81 -0.62 0.31 3.31 0.69 1.81 3.69 2.19 4.81 -1.38 -3.62 3.69 -3.81 -0.9749 -0.9749 -3.62 -1.38 1.6077 0.9174 0.6486 3.9631 4.81 5.0369 -0.19 -1.0673 1.19 -1.025 -1.025 -0.3111 5.12 1.1036 1.7619 -4.81 -4.3923 -5.0826 7.19 8.31 8.31 -5.1077 -4.4174 1.9167 2.7016 8.69 1.31 -7.19 9.81 -4.5 -5.12 -4.5 -5.69 -7.38 -1.6398 -8.31 -1.69 -1.0771 -8.69 7.025 7.025 -9.81 5.134 -7.025 -7.025 7.81 1.4222 2.2169 1.8463 3.5753 10.12 -6.19 -7.81 -10.12 8.62 11.5369 11.31 10.4631 -7.69 -11.5369 -11.31 -10.4631 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 54 56 58 59 60 62 63 64 67 68 69 71 72 73 74 76 4 7 50 3 9 3 12 53 8 4 11 55 14 13 57 10 18 21 19 66 16 27 75 29 23 30 31 32 77 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 35 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E02000000000000000000000000000000000000244891224000000000000000001A00000820000814B08003020800000710004000000080000000000000000000000000111002000000224000050000070001C0E02C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl] [5-[5-[3-[3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3-hydroxy-propoxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxymethyl]-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyl-tetrahydropyran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-3-oxanyl] [5-[[5-[[3-[3-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-3-oxanyl]oxy]-3-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-oxanyl]oxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-oxanyl]oxymethyl]-3,4-dihydroxy-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-methyl-3-oxanyl] hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] [5-[5-[3-[3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] [5-[5-[3-[3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(hydroxymethyl)-5-[5-[6-(hydroxymethyl)-3-[3-[2-(hydroxymethyl)-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3-oxidanyl-propoxy]-5-methoxy-4-oxidanyl-oxan-2-yl]oxy-6-[[6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl] [2-(hydroxymethyl)-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,5-dihydroxy-6-methoxy-2-methylol-tetrahydropyran-3-yl) [5-[5-[3-[3-(4,5-dihydroxy-6-methoxy-2-methylol-tetrahydropyran-3-yl)oxy-3-hydroxy-propoxy]-4-hydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-6-methylol-tetrahydropyran-3-yl] hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C44H79O35P/c1-14-32(78-80(61,62)79-38-19(12-49)71-41(66-5)27(56)25(38)54)30(59)36(17(10-47)69-14)76-43-29(58)24(53)37(20(74-43)13-68-42-28(57)22(51)33(63-2)15(8-45)72-42)77-44-39(31(60)34(64-3)16(9-46)73-44)67-7-6-21(50)75-35-18(11-48)70-40(65-4)26(55)23(35)52/h14-60H,6-13H2,1-5H3,(H,61,62) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DVROLKBAWTYHHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -12.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1198.4139512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C44H79O35P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1199.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCC(O)OC5C(OC(C(C5O)O)OC)CO)O)O)O)OP(=O)(O)OC6C(OC(C(C6O)O)OC)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCC(O)OC5C(OC(C(C5O)O)OC)CO)O)O)O)OP(=O)(O)OC6C(OC(C(C6O)O)OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 518 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1198.4139512 80 31 0 31 0 0 0 0 1 -1