16759602 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 33 33 34 35 35 36 36 36 37 38 38 39 39 39 40 40 41 41 42 42 43 43 43 44 44 45 45 45 46 46 47 47 48 48 49 50 51 51 52 52 52 53 53 54 54 55 55 56 56 57 58 58 58 59 59 59 60 61 61 62 62 62 63 64 64 64 65 66 66 67 67 68 68 69 69 69 70 70 72 72 73 73 74 74 74 75 75 75 76 76 76 77 77 77 26 32 27 37 28 34 32 40 34 41 37 42 45 51 43 61 29 124 33 126 35 127 38 133 44 76 61 70 48 135 49 53 136 57 147 66 148 63 68 149 71 150 72 151 73 155 28 39 44 78 31 33 79 30 35 80 49 81 36 38 53 32 82 83 34 84 85 86 41 87 88 40 89 37 90 91 92 42 93 46 94 95 58 96 59 97 62 98 47 48 99 63 100 47 52 101 50 54 102 103 51 104 50 57 69 105 55 106 107 108 109 56 110 65 67 60 65 60 111 112 113 114 115 116 71 64 117 118 119 120 72 66 121 122 123 68 125 71 74 70 128 129 130 131 75 132 73 134 77 137 138 139 140 141 142 143 144 145 146 152 153 154 1 1 1 1 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 25 28 39 44 78 3 1 26 1 31 33 79 1 1 27 2 30 35 80 1 1 28 3 25 49 81 1 1 29 9 38 36 53 2 1 32 1 4 30 86 1 1 33 10 41 26 87 2 1 34 3 5 31 88 1 1 35 11 40 27 89 2 1 37 2 6 36 92 1 1 38 12 42 29 93 2 1 40 4 58 35 96 2 1 41 5 59 33 97 2 1 42 6 62 38 98 2 1 43 8 47 48 99 1 1 44 13 25 63 100 1 1 45 7 52 47 101 2 1 48 15 51 43 104 2 1 51 7 48 69 105 1 1 61 8 64 14 117 2 1 66 19 68 64 125 2 1 68 21 66 70 128 1 1 70 14 68 75 132 1 1 72 23 73 63 134 2 1 73 24 72 77 137 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 9.4134 11.1455 7.6814 11.1455 9.4134 9.4134 8.5991 6.001 10.2795 11.1455 12.8775 7.6814 5.9038 5.135 6.001 9.4513 8.5474 10.3014 2.5369 4.1795 2.5369 11.2114 5.9269 3.325 6.7813 9.4134 11.1455 7.6814 9.4134 10.2795 8.5474 10.2795 10.2795 8.5474 12.0115 10.2795 10.2795 8.5474 6.7934 12.0115 10.2795 8.5474 6.8671 5.9115 8.5991 7.7053 7.7331 6.8671 8.5815 8.5694 7.7331 9.4651 8.5474 7.7092 9.4651 8.5771 9.4374 12.8775 11.1455 9.4412 5.135 7.6814 5.0493 4.269 8.5651 3.403 10.3652 3.403 7.7331 4.269 10.3532 5.057 4.1949 11.2351 4.269 5.0339 4.2026 6.2474 8.8765 10.6086 7.1439 9.6689 10.0674 7.9368 8.3354 10.2795 10.8164 8.0105 12.5485 10.4915 10.89 10.8164 8.0105 6.5911 6.1813 12.0115 10.2795 8.5474 6.3301 5.3722 9.136 7.3346 8.1316 6.8671 8.27 10.0757 9.6772 8.3354 7.9368 7.1734 13.1875 13.4145 12.5675 11.4555 11.6824 10.8355 5.135 7.9914 7.1444 7.3714 3.8705 4.6675 8.0258 10.2795 3.403 11.6824 13.4145 3.403 8.3531 7.7331 7.1131 4.8059 7.1444 5.5916 6.001 8.0105 4.1901 11.5409 11.7744 10.9292 4.889 4.269 3.649 4.7281 4.4946 5.3398 10.2991 2 2.5369 11.753 5.9317 4.8226 4.2074 3.5826 2.7905 -3.1608 -6.1608 -0.1608 -3.1608 -0.1608 -6.1608 8.4708 6.9708 -8.6608 -2.1608 -5.1608 -8.1608 -0.1298 8.4708 8.9708 0.8701 -9.6608 2.3983 6.9708 0.8835 8.9708 3.8917 2.8701 2.3901 1.3634 -2.1608 -5.1608 0.8392 -8.1608 -4.6608 -1.6608 -3.6608 -1.6608 -0.6608 -4.6608 -7.6608 -6.6608 -7.6608 2.405 -3.6608 -0.6608 -6.6608 7.4708 0.8701 7.4708 2.9083 6.9708 8.4708 1.3634 2.405 8.9708 6.9708 -8.6608 3.9083 5.9708 4.405 2.9017 -3.1608 -0.1608 3.9017 7.4708 -6.1608 1.3768 6.9708 5.4466 7.4708 5.4466 8.4708 9.9708 8.9708 4.405 2.3768 2.8834 5.9399 9.9708 -0.6231 3.8834 1.6786 -2.4708 -5.4708 0.5302 -4.5532 -5.2434 -1.5532 -2.2434 -3.0408 -1.3508 -0.9708 -4.3508 -8.2434 -7.5532 -6.9708 -7.3508 2.9911 2.306 -3.0408 -0.0408 -6.0408 7.7808 0.5643 7.7808 6.4959 6.4959 9.0908 9.2808 6.8632 7.5534 -8.0782 -8.7685 4.2204 -3.6978 -2.8508 -2.6239 -0.6978 0.1492 0.3761 6.8508 -5.6239 -5.8508 -6.6978 6.4959 6.4959 5.7524 -9.2808 6.8508 -1.8508 -4.8508 9.0908 9.9708 10.5908 9.9708 9.2808 -7.8508 2.0626 9.5908 -9.9708 2.2635 5.4006 6.2457 6.4792 9.9708 10.5908 9.9708 -0.0838 -0.929 -1.1624 1.7783 7.2808 9.5908 4.1934 3.4901 3.8786 4.5034 3.8882 2.7042 3 5 5 5 5 5 6 5 6 6 5 5 5 6 6 6 5 8 8 5 8 5 8 8 8 8 8 8 8 5 5 8 6 5 6 6 25 26 27 28 29 32 33 34 35 37 38 40 41 42 43 44 45 46 46 48 50 51 54 55 55 56 56 57 60 61 66 67 68 70 72 73 39 1 2 3 9 1 10 3 11 2 12 58 59 62 8 13 52 50 54 15 57 69 56 65 67 60 65 60 71 8 19 71 21 75 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1224000000000C15000001A00000800000D54B09803320EC00006008802A05200020200002420000088014408C8193736821516A2714025E0150F9907CAEEFCEEC000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-4-(hydroxymethyl)-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2R,4S,5S,6S)-4-[[(2R,4S,5S,6S)-4-[[(2R,4S,5S,6S)-4,5-dihydroxy-4-(hydroxymethyl)-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[[(2S,4S,5S,6R)-4-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1<I>S</I>,3<I>S</I>,4<I>R</I>)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4-[(2<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2<I>H</I>-anthracen-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-(hydroxymethyl)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-[(1S,3S,4R)-1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-7-methyl-6-[[(2S,4S,5S,6R)-6-methyl-4-[(2S,4R,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]methyl]-8,9-bis(oxidanyl)-3,4-dihydro-2H-anthracen-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(1S,3S,4R)-3,4-dihydroxy-2-keto-1-methoxy-pentyl]-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyl-4-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C53H78O24/c1-19-26(11-29-13-32(44(60)22(4)69-29)74-35-14-31(56)43(59)21(3)70-35)9-27-10-28-12-30(50(68-8)49(65)42(58)20(2)55)51(48(64)40(28)47(63)39(27)41(19)57)77-37-16-33(45(61)24(6)72-37)75-36-15-34(46(62)23(5)71-36)76-38-17-53(67,18-54)52(66)25(7)73-38/h9-10,20-25,29-38,42-46,50-52,54-63,66-67H,11-18H2,1-8H3/t20-,21-,22-,23+,24+,25+,29+,30?,31-,32+,33+,34+,35+,36-,37-,38-,42+,43-,44+,45+,46+,50+,51+,52+,53+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YYLMAPWKLCSQNP-XGLGNMOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.48830335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C53H78O24 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1099.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(CC(O1)CC2=CC3=CC4=C(C(=O)C(C(C4)C(C(=O)C(C(C)O)O)OC)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(CO)O)C(=C3C(=C2C)O)O)OC8CC(C(C(O8)C)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1[C@@H]([C@H](C[C@@H](O1)CC2=CC3=CC4=C(C(=O)[C@H](C(C4)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)O)O[C@@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@]([C@H]([C@@H](O7)C)O)(CO)O)C(=C3C(=C2C)O)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.48830335 77 25 24 1 0 0 0 0 1 -1