70692511 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 35 35 36 36 37 37 37 38 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 48 48 48 49 49 49 50 50 51 51 52 52 53 53 53 54 55 55 57 57 58 58 59 59 60 60 61 61 61 62 63 63 64 64 64 65 66 66 67 67 36 50 34 108 47 50 53 51 55 52 57 54 121 55 61 56 127 56 57 64 58 131 59 135 60 136 62 139 63 140 65 141 66 142 67 143 21 23 25 35 22 30 68 24 31 37 28 32 40 26 27 69 26 70 71 72 73 36 44 45 29 38 33 41 74 38 75 76 39 77 78 34 79 80 34 42 47 81 82 83 84 39 85 86 87 88 89 90 91 92 93 94 43 95 96 46 97 98 46 48 49 99 100 101 102 103 104 105 106 107 109 110 111 112 113 114 51 115 52 116 54 117 54 56 118 119 58 120 59 122 60 123 63 124 62 125 62 66 126 128 65 129 65 67 130 132 133 134 137 138 1 1 1 1 2 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 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 20 21 25 23 35 2 1 21 20 22 30 68 1 1 22 21 31 24 37 2 1 23 20 28 32 40 1 1 24 22 26 27 69 1 1 29 28 33 41 74 1 1 33 29 34 42 47 1 1 34 2 32 33 81 1 1 36 1 39 27 85 2 1 50 1 51 4 115 2 1 51 5 50 52 116 1 1 52 6 54 51 117 2 1 53 4 54 56 118 1 1 54 7 52 53 119 1 1 55 5 58 8 120 2 1 57 6 59 11 122 2 1 58 12 55 60 123 1 1 59 13 57 63 124 1 1 60 14 62 58 125 2 1 61 8 62 66 126 1 1 62 15 60 61 128 1 1 63 16 65 59 129 2 1 64 11 65 67 130 1 1 65 17 63 64 132 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 7.7331 4.9238 5.9793 6.001 7.7331 6.001 4.269 8.5991 4.269 3.403 4.269 9.4651 6.001 11.1972 11.1972 4.269 2.5369 10.3312 2.5369 6.832 7.6961 7.7082 6.8359 6.8081 5.9201 5.908 6.7956 7.7038 7.7239 8.5641 8.6581 5.9278 6.8279 5.9238 5.8479 7.7331 8.5723 8.5679 8.6706 5.8504 8.6778 6.8237 8.6987 5.7956 6.2889 7.7654 5.9677 9.212 9.6986 6.8671 6.8671 6.001 5.135 5.135 8.5991 4.269 5.135 9.4651 5.135 10.3312 9.4651 10.3312 4.269 3.403 3.403 9.4651 2.5369 8.4339 6.0687 5.7178 5.308 5.2984 5.6922 8.45 8.7739 9.1751 9.2701 8.8604 5.3166 5.721 5.7645 5.9579 5.2377 5.7379 8.2706 8.8843 9.108 8.2602 9.106 8.8864 9.2802 5.7451 5.2394 5.9557 8.8756 9.2906 6.6124 6.2133 5.8004 5.1756 5.7908 5.7544 5.9748 6.8234 8.1682 7.37 5.3478 4.6138 9.7441 9.5303 8.6799 9.6891 10.3185 9.7082 7.404 6.8671 5.4641 5.135 4.5981 8.5991 3.732 5.135 10.0021 5.135 10.8681 8.9282 3.732 10.3312 3.732 3.403 10.0021 3.403 9.2531 8.8546 6.001 11.1972 1.9264 2.3249 11.7341 3.732 2 10.8681 2 -1.6941 5.558 7.5853 -1.6941 -3.6941 -4.6941 -3.6941 -2.1941 -0.6941 -2.1941 -4.6941 -4.6941 -6.6941 -3.6941 -1.6941 -7.6941 -6.6941 -0.1941 -3.6941 3.0061 2.5027 1.4612 4.0061 0.9369 2.5027 1.4612 -0.148 4.5027 5.5442 2.9994 0.9369 4.5164 6.0754 5.558 3.1835 -0.6941 1.9645 3.9994 -0.148 3.8363 6.0611 7.1604 7.1459 -0.1403 -1.0102 7.6992 6.5854 8.0041 7.1305 -2.1941 -3.1941 -3.6941 -2.1941 -3.1941 -3.1941 -1.6941 -5.1941 -3.6941 -6.1941 -3.1941 -1.6941 -2.1941 -6.6941 -5.1941 -6.1941 -0.6941 -4.6941 2.0806 0.5176 3.0888 2.4037 1.5743 0.88 5.1023 2.416 3.1047 0.8379 1.523 4.6202 3.9319 6.1572 3.7937 3.2936 2.5734 -1.0031 1.4288 2.2766 2.5003 4.3073 -0.7293 -0.0349 4.4473 3.731 3.2253 5.4735 6.1554 7.7433 7.0519 0.4797 -0.1355 -0.7603 -0.696 -1.5447 -1.3243 8.1706 8.1767 6.5926 5.0211 7.6859 8.5362 8.3224 6.5106 7.1209 7.7504 -2.5041 -3.8141 -4.0041 -1.5741 -2.8841 -3.8141 -3.3841 -4.5741 -4.0041 -6.8141 -2.8841 -1.3841 -0.3841 -1.5741 -7.0041 -4.5741 -5.0041 -6.8141 -0.1115 -0.8018 -7.3141 -4.3141 -4.5865 -5.2767 -2.0041 -8.0041 -6.3841 -0.5041 -3.3841 6 5 6 5 5 6 6 6 6 5 6 5 5 6 6 5 5 6 6 6 5 5 5 6 20 21 22 23 24 29 33 34 36 50 51 52 53 54 55 57 58 59 60 61 62 63 64 65 35 68 37 40 69 74 47 2 1 1 5 6 56 7 5 6 12 13 14 66 15 16 67 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880228D2880200000020000000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-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,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-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>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8<I>a</I>-formyl-8-hydroxy-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-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]-3-hydroxy-4,5-bis[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-methanoyl-4,4,6a,6b,11,11,14b-heptamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-bis[[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-3-oxidanyl-oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C48H76O19/c1-43(2)14-15-48(20-51)22(16-43)21-8-9-26-45(5)12-11-28(44(3,4)25(45)10-13-46(26,6)47(21,7)17-27(48)52)64-42-38(67-41-34(58)32(56)30(54)24(19-50)63-41)36(35(59)37(66-42)39(60)61)65-40-33(57)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,49-50,52-59H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+,45-,46+,47+,48+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULOUJZGSVBBOTQ-IUVLWTKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 956.49808019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C48H76O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 957.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 312 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 956.49808019 67 24 24 0 0 0 0 0 1 -1