5280757 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 10 11 12 12 13 13 14 15 15 16 17 18 18 18 18 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 33 33 33 34 35 35 36 36 36 37 37 37 38 38 39 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 47 47 49 49 49 50 50 51 51 53 53 53 54 56 56 57 57 57 58 58 59 59 59 60 60 61 61 62 62 62 63 63 63 64 64 64 19 22 19 82 20 40 26 30 34 37 29 105 34 106 35 54 46 48 40 48 50 115 52 57 52 55 59 54 55 19 20 24 25 23 21 65 22 66 67 27 68 26 69 70 71 72 73 74 75 76 28 77 29 78 79 31 80 81 36 83 32 38 84 32 47 85 86 34 39 44 45 35 42 87 48 88 89 41 43 90 39 91 92 49 42 93 94 51 46 95 96 97 98 99 100 101 102 50 103 52 104 107 108 109 53 110 55 111 112 113 114 56 58 116 117 118 119 60 120 121 122 123 61 124 62 125 63 126 127 64 128 129 130 131 132 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 19 1 18 2 23 2 1 20 3 21 18 65 2 1 22 1 21 27 68 1 1 26 4 28 23 77 2 1 29 6 36 27 83 2 1 30 4 38 32 84 2 1 34 5 7 33 35 1 1 35 8 42 34 87 2 1 37 5 41 43 90 1 1 46 9 50 43 103 2 1 50 12 46 53 110 1 1 31 28 32 47 104 52 2 1 38 30 91 39 92 33 2 1 42 35 41 51 111 55 2 1 56 54 116 58 120 60 2 1 60 58 124 61 125 62 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 8.3838 8.3782 9.8172 8.8429 5.2448 5.8104 5.2448 7.8586 4.8271 8.5924 3.9611 2.62 12.307 10.575 8.6324 8.4877 7.0003 9.3692 8.6426 9.11 8.1278 7.4179 9.709 10.3371 10.2722 9.709 7.1591 10.575 6.1931 8.8429 10.575 9.709 6.1109 6.1109 6.9964 5.6931 5.2448 7.9769 7.1109 9.5583 6.1186 7.0003 4.3788 5.6109 5.1712 4.12 11.441 4.8271 10.2654 3.12 7.8664 11.441 2.62 7.8509 7.8664 7.2022 12.307 7.537 8.4588 6.8883 7.223 6.5744 6.9091 6.2605 9.7086 7.6168 8.3862 6.5969 9.8416 10.3253 10.1812 10.9372 10.4929 10.5386 10.8321 10.0059 10.4451 7.2131 7.7767 10.787 11.1856 7.7784 5.5784 9.2679 10.1075 9.3104 7.5351 5.3831 6.2301 4.5087 7.9769 7.2713 5.7159 6.5141 4.2184 3.7588 6.1478 5.3009 5.0739 5.3832 4.5886 4.9591 3.695 11.9779 5.3186 4.7079 9.827 10.7038 10.7038 2.5 8.4033 3.1569 2.31 2.0831 2 6.5924 12.927 12.307 11.687 8.1467 7.8482 8.3511 9.0693 6.2785 7.8328 6.0351 6.1795 7.4484 7.304 6.7323 5.8583 5.7886 -3.2986 -1.3682 -4.7319 -0.4751 -0.9751 -3.8583 0.0249 -0.4662 -4.1482 -5.9567 -5.6482 -4.3071 2.5249 2.5249 -4.1314 1.3048 -3.9887 -3.0426 -2.3326 -4.0248 -4.284 -3.5574 -1.9751 -3.294 -2.613 -0.9751 -4.5233 -0.4751 -4.7821 0.5249 0.5249 1.0249 0.5249 -0.4751 -0.9728 -5.6482 -1.9751 1.0249 0.5249 -5.6978 -2.4932 -1.9887 -2.4751 1.3909 0.8669 -3.4411 1.0249 -5.1482 -6.405 -3.4411 -2.4887 2.0249 -2.575 0.5338 -3.4887 1.2949 3.5249 2.2372 -5.1163 2.9982 3.9405 4.7016 5.6439 6.405 -3.8632 -4.635 -4.8475 -3.3373 -2.5808 -1.9084 -3.8941 -3.4498 -2.6939 -3.1729 -2.3467 -2.0531 -1.4001 -5.141 -4.5774 -1.0577 -0.3675 -1.2112 -4.7012 1.261 1.4998 1.4998 -1.2797 -6.1851 -5.9582 -1.5501 1.6449 -0.074 -2.9645 -2.9707 -1.8763 -2.4751 1.7009 1.9278 1.0809 1.4495 1.0789 0.2843 -4.1772 0.7149 -3.4808 -0.2851 -6.8434 -6.8434 -5.9666 -3.4411 -2.1787 -2.265 -2.0381 -2.885 -4.3071 1.1825 3.5249 4.1449 3.5249 2.3495 -5.0086 -5.7268 -5.2239 2.8859 4.0529 5.0074 4.2236 5.338 6.1219 6.8071 6.8768 6.0028 6 5 6 6 6 6 6 5 6 6 6 19 20 22 26 29 30 34 35 37 46 50 2 3 68 77 6 84 7 8 90 103 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000244890000000000000000000001A00000800000E14A08002020800000600880220D2080000000020000008080100004819141600210002500005E0000FA183C8ECECCF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxo-ethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-octa-2,4-dienoic acid [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>,3<I>S</I>,5<I>Z</I>,7<I>R</I>,8<I>E</I>,11<I>S</I>,12<I>S</I>,13<I>E</I>,15<I>S</I>,17<I>R</I>,21<I>R</I>,23<I>R</I>,25<I>S</I>)-25-acetyloxy-1,11,21-trihydroxy-17-[(1<I>R</I>)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1<SUP>3,7</SUP>.1<SUP>11,15</SUP>]nonacos-8-en-12-yl] (2<I>E</I>,4<I>E</I>)-octa-2,4-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-5,13-bis(2-methoxy-2-oxidanylidene-ethylidene)-10,10,26,26-tetramethyl-1,11,21-tris(oxidanyl)-17-[(1R)-1-oxidanylethyl]-19-oxidanylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-octa-2,4-dienoic acid [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-19-keto-5,13-bis(2-keto-2-methoxy-ethylidene)-10,10,26,26-tetramethyl-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MJQUEDHRCUIRLF-TVIXENOKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 904.44565070 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C47H68O17 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 905.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 904.44565070 64 11 11 0 5 5 0 0 1 -1