407583 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 40 40 41 41 42 42 44 44 45 45 45 46 46 47 47 47 48 49 49 49 50 50 51 51 51 52 52 53 53 53 54 55 55 55 56 56 57 57 57 58 58 59 59 60 60 61 61 61 62 62 63 63 64 64 65 65 66 66 67 68 68 69 69 69 21 98 32 99 39 44 41 43 44 47 43 46 112 48 50 50 53 54 56 52 122 56 60 59 62 58 67 62 66 63 139 64 140 65 141 68 145 67 22 23 30 24 31 70 27 28 35 25 29 71 26 34 37 33 36 72 32 40 73 29 74 75 76 77 32 78 79 33 80 81 82 83 84 38 85 86 87 88 89 39 90 91 92 93 94 39 95 96 97 41 42 100 101 43 102 45 103 46 104 105 48 106 48 49 107 108 109 110 111 51 113 52 114 115 54 116 54 55 117 118 119 120 121 57 123 58 124 125 59 126 60 127 61 128 129 130 131 63 132 64 133 65 134 66 135 68 136 69 137 138 142 143 144 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 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 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 21 1 22 23 30 3 1 22 21 24 31 70 3 1 23 21 27 28 35 3 1 24 22 25 29 71 3 1 25 24 26 34 37 3 1 26 25 33 36 72 3 1 27 23 32 40 73 3 1 32 2 27 30 82 3 1 39 3 36 38 97 3 1 44 3 5 45 103 3 1 46 7 45 48 106 3 1 47 5 48 49 107 3 1 48 8 46 47 108 3 1 50 8 9 51 113 3 1 52 11 51 54 116 3 1 53 9 54 55 117 3 1 54 10 52 53 118 3 1 56 10 12 57 123 3 1 58 14 57 59 126 3 1 59 13 58 60 127 3 1 60 12 59 61 128 3 1 62 13 15 63 132 3 1 63 16 62 64 133 3 1 64 17 63 65 134 3 1 65 18 64 66 135 3 1 66 15 65 68 136 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 7.5126 4.9431 11.1364 2.4576 12.0024 2 9.4043 11.1364 12.8684 14.6005 12.8684 13.7345 14.6005 16.3325 12.8684 14.6005 12.8684 11.1364 10.2704 17.1986 6.6485 7.5164 5.7844 7.5203 8.4163 9.3203 5.0448 5.7882 6.6562 6.4355 8.4083 5.4464 9.3163 8.3954 4.9203 10.2662 7.5483 9.3286 10.2704 4.0671 3.3225 3.6623 2.6676 11.1364 10.2704 10.2704 12.0024 11.1364 12.8684 12.0024 12.0024 12.8684 13.7345 13.7345 14.6005 14.6005 15.4665 15.4665 14.6005 13.7345 12.8684 13.7345 13.7345 12.8684 12.0024 12.0024 17.1986 11.1364 18.0646 8.0569 8.0584 9.8549 4.6534 5.1772 5.5784 6.2595 7.0565 7.0517 6.4322 8.8001 8.0019 5.7819 9.9276 9.5231 7.7866 8.1751 4.6082 4.3845 5.2324 10.8774 10.473 7.2404 7.0102 7.8562 8.9259 9.7241 10.8067 7.5102 5.251 3.7824 2.957 3.9734 10.5995 10.0583 9.6598 9.7334 12.5394 10.5995 12.5584 13.4054 13.1784 8.8674 12.0024 11.3918 11.7904 12.3315 13.7345 14.2714 14.9105 15.1374 14.2905 12.3315 14.0636 16.0771 15.6786 16.0035 14.0636 13.1975 12.5584 12.3315 13.1784 14.2714 13.7345 13.4054 12.0024 12.0024 11.5349 10.7379 15.1374 13.4054 11.1364 17.7546 18.6015 18.3746 9.7334 7.7357 9.1667 3.6052 7.349 2.1052 5.6267 0.6052 -0.3948 -0.3948 -2.3948 -3.3948 -3.8948 -6.3948 -5.3948 -6.3948 -8.3948 -9.3948 -8.3948 -6.8948 -3.8948 7.2323 6.7357 6.729 5.7357 5.2045 5.7218 7.3932 5.729 5.2323 8.2033 7.2738 8.3026 6.7634 4.1197 6.2256 5.1902 4.7078 3.5663 4.1052 7.1832 7.8508 6.2688 6.3712 2.6052 2.1052 1.1052 1.1052 0.6052 0.6052 -0.8948 -1.8948 -2.3948 -0.8948 -1.8948 -0.3948 -3.3948 -3.8948 -4.8948 -5.3948 -4.8948 -5.3948 -6.8948 -7.8948 -8.3948 -7.8948 -6.8948 -4.8948 -6.3948 -5.3948 6.4319 6.0436 6.0359 7.8741 5.8343 5.1456 4.7559 4.7589 8.2718 8.8233 7.7543 7.742 8.824 6.6597 7.3479 4.2375 3.5401 6.7614 5.9136 5.6899 5.0865 5.7747 5.2459 4.3999 4.1697 3.095 3.0888 4.4162 8.3556 9.7048 8.2666 8.3516 5.7326 2.9152 2.6878 1.9976 1.4152 1.4152 0.2952 0.0683 0.2952 1.1422 0.9152 -0.2748 -1.7871 -2.4774 -2.7048 -0.2748 -1.5848 -0.9317 -0.0848 0.1421 -3.7048 -3.0848 -4.0024 -3.3122 -4.5848 -5.7048 -4.5848 -4.8578 -5.7048 -5.9317 -7.2048 -8.5148 -8.7048 -8.5148 -6.2748 -5.9198 -5.9198 -8.0848 -9.7048 -9.0148 -5.9317 -5.7048 -4.8578 -6.5848 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 21 22 23 24 25 26 27 32 39 44 46 47 48 50 52 53 54 56 58 59 60 62 63 64 65 66 1 31 35 29 37 33 40 2 3 3 7 49 8 8 11 55 10 10 14 13 61 13 16 17 18 68 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000001820000003468D1220000000060C00000001A00000800000F54B08003020800000600880220D2080000000020000000080000004811140200210022500005C0000F2103C0E0FC0F8000000000000000C00006000030000184000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [6-[[6-[[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-2-methyl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[6-[6-[[10,13-dimethyl-14,16-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]oxy-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-oxan-4-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [6-[6-[6-[[14,16-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVAPNQFQPDAROQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 984.49299481 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C49H76O20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 985.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 984.49299481 69 26 0 26 0 0 0 0 1 -1