70695952 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 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 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 40 41 41 41 42 42 42 43 43 44 44 44 45 45 46 46 46 47 48 48 49 49 50 50 50 51 51 51 52 52 52 53 53 54 55 55 56 57 57 58 58 58 59 60 60 60 61 61 62 62 64 64 64 65 65 66 66 67 67 68 68 69 69 69 70 70 71 71 71 72 73 73 74 74 74 75 37 114 39 53 45 54 47 56 48 121 49 123 53 58 55 62 54 56 57 132 59 67 62 71 63 143 63 67 74 66 148 68 153 70 154 72 155 73 156 75 157 24 26 28 38 25 35 76 27 36 41 29 34 44 32 33 77 32 78 79 30 40 31 42 80 37 45 48 81 82 39 49 50 37 83 84 40 85 86 43 87 88 89 90 91 92 43 93 94 95 96 97 46 98 99 100 101 102 103 104 47 105 47 51 52 106 107 108 109 110 111 112 113 115 116 117 118 119 120 55 122 60 57 124 61 59 125 59 63 126 127 128 129 130 64 65 66 131 133 134 135 69 136 68 137 70 138 72 139 140 141 142 73 144 72 145 146 147 75 149 75 150 151 152 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 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 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 23 24 28 26 38 2 1 24 23 25 35 76 1 1 25 24 36 27 41 2 1 26 23 29 34 44 1 1 27 25 32 33 77 1 1 30 29 31 42 80 1 1 31 30 37 45 48 1 1 33 27 49 39 50 2 1 37 1 31 34 89 1 1 39 2 43 33 93 2 1 45 3 47 31 105 2 1 47 4 45 46 106 1 1 53 2 55 7 122 2 1 55 8 53 57 124 1 1 57 11 59 55 125 2 1 58 7 59 63 126 1 1 59 12 57 58 127 1 1 62 8 66 13 131 2 1 66 17 62 68 137 1 1 67 12 70 16 138 2 1 68 18 72 66 139 2 1 70 19 67 73 144 1 1 72 20 68 71 147 1 1 73 21 75 70 149 2 1 75 22 73 74 152 1 1 61 56 64 65 136 69 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 11.4494 8.7741 10.5495 8.734 11.1733 11.2182 7.042 8.7741 9.6834 7.002 7.042 5.31 7.908 5.31 4.444 5.31 10.5061 10.5061 3.31 8.7741 2.31 3.3101 9.6751 8.811 8.799 9.6713 9.6991 10.5871 8.8033 8.7833 9.6793 10.5991 9.7116 10.5793 7.9431 7.8491 10.5833 10.6593 8.7741 7.9392 7.9349 7.8293 7.8365 10.6568 9.6834 7.8084 8.7417 10.5394 10.7116 10.2183 6.8085 7.2951 7.908 10.5495 7.908 7.8642 7.042 6.176 6.176 11.4155 7.8564 8.7741 5.31 8.7186 6.9866 9.6401 4.8101 9.6401 6.9789 3.81 7.908 8.7741 3.31 4.81 3.8101 9.5455 10.4384 11.1991 10.7894 8.0572 10.8149 11.2087 10.7861 11.1906 7.3321 7.7333 7.6468 7.237 11.1197 10.7693 11.2694 10.5493 9.3116 7.4011 8.247 7.3992 7.6228 7.2166 7.6316 7.227 7.6208 10.5514 11.2677 10.7621 9.6822 8.2018 10.6185 10.1354 11.2925 10.5992 9.6837 10.5324 10.7528 11.9863 6.799 6.1886 6.8181 7.8272 6.9769 6.763 11.7851 7.908 11.8382 7.908 6.5051 6.176 5.6391 11.7255 11.9524 11.1055 9.311 6.732 9.0327 9.2531 8.4045 6.4521 10.177 4.5 9.6401 7.5989 6.9741 6.3589 4.773 3.19 7.2975 7.696 8.2371 11.0431 3 4.7023 5.3926 4.1201 10.5061 2.69 8.2371 2 3.62 4.2172 -3.535 5.8195 6.8584 5.518 -2.8433 -3.535 -5.535 7.3196 6.845 -6.535 -5.535 -7.035 -2.5349 -4.035 -7.267 -6.535 -8.535 -5.5349 -9.535 -7.267 -8.9991 1.1653 0.6619 -0.3796 2.1653 -0.9039 0.6619 2.6619 3.7034 4.2346 -0.3796 -1.9888 2.6756 1.1586 -0.9039 3.7172 1.3427 -2.5349 2.1586 0.1237 4.2203 -1.9888 1.9954 5.3195 5.3051 5.8584 4.7446 -1.9811 -2.851 5.2897 6.1633 -4.035 6.8196 -5.035 7.3517 -5.535 -4.035 -5.035 7.3196 8.3517 -6.535 -3.535 8.8583 8.845 -7.035 -6.401 -8.035 9.845 -6.401 -8.035 -8.535 -7.267 -8.133 -8.1331 0.2341 -1.3232 0.5629 1.248 3.2614 -0.9609 -0.2665 2.0911 2.7794 1.2639 0.5752 -0.3178 -1.0029 3.4062 0.7325 1.4527 1.9529 -2.8439 2.4665 0.6594 0.4358 -0.412 4.3146 3.6327 -1.8757 -2.5701 1.3844 1.8901 2.6064 5.9396 6.1632 4.1296 5.2149 -1.7646 -1.3714 -3.1651 -3.3855 -2.5368 3.9072 5.9096 5.2801 4.6697 6.4816 6.6954 5.8451 5.4174 -3.415 -2.8385 -5.655 -5.845 -3.415 -4.725 6.7826 7.6296 7.8565 -6.225 -7.0719 8.3238 9.1725 9.3929 8.5308 -7.345 -5.8641 -8.655 9.8497 10.4649 9.8402 -2.225 -6.401 -7.9273 -8.6176 -8.845 -6.845 -7.804 -8.7436 -8.3451 -8.67 -9.155 -5.5349 -9.845 -7.804 -9.536 5 6 5 6 6 5 5 6 6 5 6 5 5 6 5 5 6 5 6 6 5 5 6 6 5 23 24 25 26 27 30 31 33 37 39 45 47 53 55 57 58 59 62 66 67 68 70 72 73 75 38 76 41 44 77 80 48 50 1 2 3 4 2 8 11 63 12 8 17 12 18 19 20 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methyl-1-oxobut-2-enoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3<I>S</I>,4<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-9-acetyloxy-8-hydroxy-4,8<I>a</I>-bis(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-10-[(<I>E</I>)-2-methylbut-2-enoyl]oxy-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxy]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-oxidanyl-3,5-bis[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C53H82O22/c1-10-23(2)44(67)75-41-42(70-24(3)56)53(22-55)26(17-48(41,4)5)25-11-12-30-49(6)15-14-32(50(7,21-54)29(49)13-16-51(30,8)52(25,9)18-31(53)59)71-47-39(73-46-36(63)34(61)28(58)20-69-46)37(64)38(40(74-47)43(65)66)72-45-35(62)33(60)27(57)19-68-45/h10-11,26-42,45-47,54-55,57-64H,12-22H2,1-9H3,(H,65,66)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBABTSJIVMIEKX-LYNYJCBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1070.52977424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C53H82O22 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1071.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)CO)OC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1070.52977424 75 25 25 0 1 1 0 0 1 -1