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1 22 20 23 33 68 1 1 23 22 34 24 41 2 1 24 23 30 32 69 1 1 25 28 31 39 44 1 1 26 1 21 31 70 1 1 28 25 38 27 71 2 1 39 3 45 25 91 2 1 40 2 42 32 92 2 1 50 2 51 5 113 2 1 51 6 50 52 114 1 1 52 7 54 51 115 2 1 53 5 54 56 116 1 1 54 8 52 53 117 1 1 55 6 57 9 118 2 1 57 12 55 58 121 1 1 58 13 60 57 122 2 1 59 9 60 61 123 1 1 60 14 58 59 125 1 1 62 12 63 15 128 2 1 63 17 62 64 131 1 1 64 18 63 66 132 1 1 65 15 67 66 134 2 1 66 19 65 64 135 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 15.0575 7.7331 16.7589 16.4948 6.8671 6.001 4.269 4.269 4.269 5.135 6.8671 6.001 4.269 2.5369 5.135 2.5369 7.7331 7.7331 6.001 12.4063 13.3023 11.5022 10.5564 10.5522 15.0644 14.0817 13.3061 14.0904 12.4272 11.4939 14.2439 9.58 11.5062 9.5887 13.7063 12.4143 12.9567 13.7719 15.7875 8.5991 10.5602 8.6035 14.4774 15.4948 15.492 10.0867 9.0867 14.6999 13.7443 6.8671 6.001 5.135 6.001 5.135 5.135 6.001 5.135 4.269 3.403 3.403 2.5369 6.001 6.8671 6.8671 5.135 6.001 4.269 10.7694 10.5587 13.71 13.2624 12.6475 13.0359 11.0984 11.8967 13.9524 13.6335 11.2994 10.895 9.9951 9.1969 13.7087 14.3263 13.7039 12.4238 12.3749 12.7425 13.5386 13.3943 13.2227 15.96 8.0628 11.1802 10.5626 9.9402 8.3967 7.9922 16.1079 15.5269 9.5522 10.4008 10.6212 8.5474 8.7809 9.626 15.3044 14.8379 14.0955 14.1661 13.2899 13.3226 17.1876 6.8671 5.4641 4.5981 6.538 5.135 5.135 3.732 4.269 5.135 3.732 3.403 5.135 3.403 1.9264 2.3249 6.538 3.732 2 7.404 6.8671 2 4.5981 6.538 8.27 3.959 3.732 4.579 7.7331 5.4641 2.1433 0.4055 4.4575 3.0387 1.9055 -0.5945 0.4055 2.4055 -0.5945 3.9055 3.9055 -2.5945 -3.5945 -2.5945 -4.0945 0.4055 -3.5945 -5.5945 -6.5945 2.0198 2.551 2.5372 2.0056 0.9206 3.9452 1.9246 3.551 4.1715 0.935 0.3817 3.095 0.3442 3.5788 2.5894 2.0248 4.0891 1.6126 5.1632 4.695 0.9055 3.0056 2.0357 5.9295 3.0426 5.6938 -0.5179 -0.5256 6.9045 6.6097 0.9055 0.4055 0.9055 2.4055 1.9055 -1.0945 3.4055 -2.0945 -2.5945 -1.0945 -2.0945 -0.5945 -3.5945 -4.0945 -5.0945 -5.0945 -5.5945 -5.5945 2.9678 0.0706 1.1602 4.3638 0.3555 1.0529 -0.0958 -0.0896 3.6422 2.9865 4.1633 3.475 3.0576 3.0699 1.4048 2.0272 2.6448 4.7091 1.8269 1.0308 1.3984 5.655 4.8754 4.0995 1.2166 3.0032 3.6256 3.008 2.6202 1.932 5.7654 6.3129 -0.8321 -1.0525 -0.2038 -0.2198 -1.0649 -0.8315 6.7665 7.5089 7.0424 7.0642 7.0314 6.1552 4.9054 0.2855 0.0955 1.2155 2.7155 2.5255 -0.4745 0.7155 3.0255 -2.7145 -2.9045 -0.4745 4.5255 -2.7145 -0.4868 -1.1771 -3.2845 -3.9045 -2.2845 -4.4045 -5.7145 0.7155 -4.7845 -5.9045 -3.9045 -5.0575 -5.9045 -6.1314 -6.2145 -6.9045 5 6 6 5 6 6 6 5 6 5 5 6 5 5 6 5 6 5 5 6 5 6 6 6 5 20 21 22 23 24 25 26 28 39 40 50 51 52 53 54 55 57 58 59 60 62 63 64 65 66 35 37 68 41 69 31 70 71 3 2 2 6 7 56 8 6 12 13 61 14 12 17 18 67 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000001200000003468D1820480000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(1<I>S</I>,2<I>S</I>,6<I>S</I>,10<I>R</I>,11<I>R</I>,14<I>S</I>,16<I>R</I>,19<I>R</I>,20<I>S</I>,21<I>R</I>)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0<SUP>1,6</SUP>.0<SUP>7,20</SUP>.0<SUP>10,19</SUP>.0<SUP>11,16</SUP>]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-4,4,11,15,15,19,20-heptamethyl-2-oxidanyl-23-oxidanylidene-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-23-keto-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H74O19/c1-19-28(51)30(53)34(57)39(61-19)66-36-31(54)29(52)22(18-49)62-40(36)67-37-33(56)32(55)35(38(58)59)65-41(37)63-26-12-13-45(6)23(44(26,4)5)11-14-46(7)24(45)10-9-20-21-15-43(2,3)16-25(50)48(21)17-27(47(20,46)8)64-42(48)60/h9,19,21-37,39-41,49-57H,10-18H2,1-8H3,(H,58,59)/t19-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,45-,46+,47-,48-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWTHZEOIPVQIPV-HKYWGOISSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 954.48243013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H74O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 955.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(C8CC9(C7CC(CC9O)(C)C)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6([C@H]8C[C@@]9([C@H]7CC(C[C@@H]9O)(C)C)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 954.48243013 67 25 25 0 0 0 0 0 1 -1