70694563 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 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 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 41 41 42 42 42 43 43 43 44 44 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 52 53 53 54 54 55 55 55 56 56 56 57 58 58 60 60 61 61 62 62 63 63 64 64 64 65 66 66 67 67 67 68 69 69 22 40 36 52 41 51 40 51 56 52 53 58 54 60 57 123 58 64 59 129 59 60 67 61 132 62 138 63 139 65 140 66 141 68 142 69 143 22 23 30 37 28 29 24 34 70 25 35 42 32 33 71 27 31 36 40 28 38 72 39 31 46 73 32 74 75 76 77 78 79 41 47 48 39 80 81 44 82 83 45 84 85 86 87 43 88 89 90 44 91 92 93 94 45 49 50 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 53 114 55 54 115 57 116 117 118 119 57 59 120 121 61 122 63 124 62 125 65 126 66 127 65 69 128 130 68 131 68 133 134 135 136 137 1 1 1 1 1 1 2 1 1 2 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 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 21 22 23 30 37 1 1 22 1 21 28 29 1 1 23 21 24 34 70 1 1 24 23 35 25 42 2 1 25 24 32 33 71 1 1 26 27 31 36 40 1 1 27 26 38 28 72 2 1 29 22 46 31 73 2 1 36 2 45 26 84 2 1 41 3 44 33 91 2 1 51 3 53 5 114 2 1 53 7 51 54 115 1 1 54 8 57 53 116 2 1 56 5 57 59 120 1 1 57 9 54 56 121 1 1 58 7 61 10 122 2 1 60 8 63 13 124 2 1 61 14 58 62 125 1 1 62 15 65 61 126 2 1 63 16 60 66 127 1 1 64 10 65 69 128 1 1 65 17 62 64 130 1 1 66 18 68 63 131 2 1 68 19 66 67 135 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 7.2042 5.9052 7.7331 7.9055 6.001 6.7479 7.7331 6.001 4.269 8.5991 4.269 3.403 4.269 9.4651 11.1972 6.001 11.1972 4.269 2.5369 10.3312 6.7945 6.8066 7.6946 7.7071 6.7696 6.7988 7.6668 7.6706 5.9386 5.8446 5.9348 5.8321 6.7565 8.5946 8.6966 6.7788 5.9304 8.5748 8.5826 7.2012 7.7331 8.5712 8.5788 8.7096 7.6748 5.0745 5.7566 6.2499 9.0788 9.5788 6.8671 5.8897 6.8671 6.001 5.0161 5.135 5.135 8.5991 4.269 5.135 9.4651 10.3312 5.135 9.4651 10.3312 4.269 3.403 3.403 9.4651 8.434 6.0302 8.4046 5.4005 5.6423 5.2326 5.7205 5.3246 5.2225 5.6163 8.8104 9.2042 9.3086 8.8989 6.2473 6.2425 5.3947 5.6184 8.7816 9.1861 9.1147 7.1956 8.8833 9.107 8.2592 8.9254 9.3192 8.0702 7.272 4.7624 4.5388 5.3866 5.7613 5.1366 5.7518 5.7153 5.9357 6.7844 9.6158 9.3888 8.5419 9.5788 10.1989 9.5788 7.404 6.8671 5.4641 5.3178 4.4744 4.7144 5.135 4.5981 8.5991 3.732 5.135 10.0021 10.8681 5.135 8.9282 3.732 10.3312 3.732 10.0021 3.1909 2.7924 2.866 9.2531 8.8546 11.1972 6.001 11.7341 3.732 2 10.8681 4.1839 7.1103 -2.3135 5.6937 -2.3135 8.6235 -4.3135 -5.3135 -4.3135 -2.8135 -1.3135 -2.8135 -5.3135 -5.3135 -4.3135 -7.3135 -2.3135 -8.3135 -7.3135 -0.8135 2.5408 3.5823 2.0165 0.9315 0.3854 5.5823 5.0856 4.0857 4.079 2.0165 5.079 0.9315 -0.7447 2.5408 0.3854 6.6237 3.0441 5.596 3.5823 4.9838 -1.3135 1.4349 6.6376 -0.7447 7.155 3.5756 -0.7369 -1.6068 7.5036 6.6376 -2.8135 8.1102 -3.8135 -4.3135 8.5968 -2.8135 -3.8135 -3.8135 -2.3135 -5.8135 -4.3135 -3.8135 -6.8135 -2.3135 -2.8135 -7.3135 -5.8135 -6.8135 -1.3135 1.5972 -0.0339 4.6635 4.3869 2.6025 1.9174 5.6608 4.969 1.0447 0.3503 1.9595 2.6539 0.2864 0.9715 6.3045 3.5798 3.3562 2.5084 5.0115 5.6997 3.9006 -1.6225 0.8991 1.747 1.9706 -1.3259 -0.6315 7.6324 7.6263 4.1114 3.2636 3.0399 -0.117 -0.7322 -1.3569 -1.2927 -2.1413 -1.9209 7.1936 8.0406 7.8136 6.0176 6.6376 7.2576 -3.1235 -4.4335 -4.6235 9.1384 8.8985 8.0552 -2.1935 -3.5035 -4.4335 -4.0035 -5.1935 -4.6235 -3.5035 -7.4335 -2.0035 -1.0035 -2.1935 -7.6235 -5.6235 -5.2309 -5.9212 -6.5035 -0.7309 -1.4212 -4.9335 -7.9335 -2.6235 -8.6235 -7.0035 -1.1235 6 6 5 6 5 5 6 5 5 6 5 6 5 5 6 6 5 5 6 6 6 5 5 6 21 22 23 24 25 26 27 29 36 41 51 53 54 56 57 58 60 61 62 63 64 65 66 68 37 1 70 42 71 31 72 46 2 3 3 7 8 59 9 7 8 14 15 16 69 17 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 00000371F07C3E000000000000000000000000000000000000003468D1A24000000000D00000001A00000800000F54B08003020800000600880220D2080200000020000000080140000811141600210422500005A0000F2003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)-19-acetoxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(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-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-[[(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-[[(1<I>S</I>,2<I>R</I>,5<I>R</I>,7<I>S</I>,10<I>S</I>,11<I>R</I>,15<I>S</I>,19<I>S</I>,20<I>S</I>,23<I>S</I>)-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.0<SUP>1,14</SUP>.0<SUP>2,11</SUP>.0<SUP>5,10</SUP>.0<SUP>15,20</SUP>]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(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-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxo-22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)-19-acetyloxy-2,6,6,10,17,17,23-heptamethyl-21-oxidanylidene-22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-4-[(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-[[(1S,2R,5R,7S,10S,11R,15S,19S,20S,23S)-19-acetoxy-21-keto-2,6,6,10,17,17,23-heptamethyl-22-oxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-13-en-7-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-[(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/C49H74O20/c1-20-15-48-23(16-44(3,4)17-29(48)63-21(2)51)22-9-10-27-46(7)13-12-28(45(5,6)26(46)11-14-47(27,8)49(20,22)69-43(48)61)65-42-38(68-41-34(57)32(55)31(54)25(18-50)64-41)36(35(58)37(67-42)39(59)60)66-40-33(56)30(53)24(52)19-62-40/h9,20,23-38,40-42,50,52-58H,10-19H2,1-8H3,(H,59,60)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+,46-,47+,48-,49+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCEOACZZNIMSSM-GZNUJQFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 982.47734475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C49H74O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 983.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC23C(CC(CC2OC(=O)C)(C)C)C4=CCC5C6(CCC(C(C6CCC5(C14OC3=O)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1C[C@]23[C@@H](CC(C[C@@H]2OC(=O)C)(C)C)C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]14OC3=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 982.47734475 69 24 24 0 0 0 0 0 1 -1