16150658 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 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 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 2 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34 35 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 57 58 61 62 65 66 69 71 71 71 72 72 72 73 73 74 74 75 76 77 77 78 78 79 80 81 81 82 82 83 83 84 84 85 85 85 86 86 86 87 87 88 88 89 89 90 90 91 92 93 93 94 94 95 95 95 96 96 96 97 97 98 98 99 99 100 100 103 103 104 104 105 105 106 106 107 108 109 111 111 111 112 112 112 53 79 54 80 79 80 101 111 102 112 101 102 11 13 14 53 12 15 16 54 17 18 71 19 20 72 21 25 22 26 23 27 24 28 29 33 30 34 31 35 32 36 22 37 38 24 39 40 29 41 30 42 31 43 32 44 45 46 47 48 34 49 50 36 51 52 55 57 56 58 55 59 56 60 57 61 58 62 59 63 60 64 61 65 62 66 63 67 64 68 65 69 66 70 67 69 68 70 75 113 76 114 56 59 60 63 64 67 68 70 73 115 116 74 117 118 75 77 76 78 119 120 81 83 82 84 85 86 87 121 88 122 89 123 90 124 93 125 126 94 127 128 91 129 92 130 91 131 92 132 95 96 97 99 98 100 101 133 134 102 135 136 103 137 104 138 105 139 106 140 107 141 108 142 107 143 108 144 109 110 110 145 146 147 148 149 150 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 53 1 9 75 113 1 1 54 2 10 76 114 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 6.897 7.6941 6.0221 7.422 5.6466 14.5565 6.6312 14.0466 7.4528 8.4713 6.5868 9.427 7.4688 8.3188 7.5755 12.2061 5.6768 6.5868 2 10.3187 8.4569 9.2127 9.3571 10.1628 6.5708 8.3188 6.4282 11.6128 5.6687 7.4528 3.3341 11.3941 5.09 5.6768 4.1072 5.0496 9.1273 10.1188 8.3569 11.4185 7.316 9.2127 6.3247 10.6105 4.6378 7.4688 2.6499 8.0811 4.1752 5.6687 3.4691 6.0705 7.6586 8.2484 10.3028 10.6548 8.566 10.1188 7.5743 10.855 4.3306 8.8115 5.1411 9.6163 3.9744 6.5708 2.9729 7.0657 3.8954 4.6553 5.1754 10.1598 5.0723 9.9369 6.3928 8.9812 5.0384 10.6697 6.0058 6.9414 5.8869 10.4468 4.1558 11.6254 5.062 6.0552 5.8531 11.1796 4.1219 12.3582 4.9705 12.1352 4.147 5.1121 4.9366 12.868 3.3398 4.595 3.9152 4.1935 5.6804 13.8237 2.7102 3.7349 3.2506 3.3788 2.3125 2.7382 2.181 2.3271 4.7642 15.5122 7.7734 8.3313 5.0303 4.5576 10.731 10.4964 6.4137 8.843 6.434 9.8542 3.6297 11.7636 5.342 5.1264 5.8331 5.9281 6.3792 11.0414 3.5748 12.9507 4.3385 4.6397 12.3737 13.1507 2.9433 5.0302 4.4646 3.9616 2.1923 3.9082 3.5975 2.9898 4.4725 4.2171 5.0559 15.6947 16.1047 15.3297 0.9278 -4.1641 2.2411 -5.6118 -5.3844 -6.8931 -4.075 -5.2378 1.8796 -2.4242 2.3796 -2.1298 0.838 2.3796 -3.3558 3.9984 1.8727 3.3796 2.2475 6.0643 0.7309 1.8449 -1.1099 -0.4702 0.3103 3.3796 -2.8529 4.8611 0.8311 3.8796 -0.8129 5.8924 3.0843 3.8864 6.4366 6.8931 -0.0739 2.3587 -1.3506 2.1861 -0.4259 3.9142 -1.6045 5.1641 0.8074 4.9211 0.4046 6.5333 2.6083 4.928 3.536 6.6607 0.3688 -3.3991 0.5085 1.4778 -0.6248 3.4004 -1.4097 4.1455 -0.1878 4.8234 -1.1587 5.4939 1.5968 5.4488 1.3777 6.3534 4.472 5.193 1.8024 -2.8103 0.2812 -3.7852 -0.4812 -4.0795 -0.7183 -4.4656 1.2413 -4.7349 -1.2474 -5.4404 -1.1886 -4.1712 1.2822 -5.0623 -2.2468 -6.1209 -2.188 -4.8517 -2.7171 -5.8265 1.0471 -5.1181 -3.7165 -6.507 0.5561 -4.2653 0.0771 -4.8973 -4.3849 -6.2126 -0.1482 -3.7604 -0.6665 -4.419 -1.0051 -3.7246 -1.9407 -2.874 -5.8548 -6.5987 -0.4735 -4.245 2.4052 1.7502 -3.0514 -2.2896 -1.1009 -4.6839 -0.9557 -5.623 -0.8605 -3.5668 1.8354 0.6656 -5.6412 -4.4555 -2.5748 -6.7253 -2.4796 -4.6692 -3.5532 -4.2608 -6.8812 -7.0588 1.0328 -3.8238 -0.2103 -5.4723 0.1926 -3.1651 -1.1803 -4.9018 -5.3077 -6.1465 -6.4019 -7.1912 -6.4162 -6.0062 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34 35 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 54 55 57 58 61 62 65 66 69 77 77 78 78 81 82 83 84 87 88 89 90 93 93 94 94 97 98 99 100 103 104 105 106 21 25 22 26 23 27 24 28 29 33 30 34 31 35 32 36 22 37 38 24 39 40 29 41 30 42 31 43 32 44 45 46 47 48 34 49 50 36 51 52 55 57 56 58 55 59 56 60 57 61 58 62 59 63 60 64 61 65 62 66 63 67 64 68 65 69 66 70 67 69 68 70 113 114 56 59 60 63 64 67 68 70 81 83 82 84 87 88 89 90 91 92 91 92 97 99 98 100 103 104 105 106 107 108 107 108 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000183060C183060C1830000000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxo-ethyl)phenyl]-50,63-dioxo-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-dioxo-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-[(1<I>R</I>,48<I>R</I>)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-dioxo-49,64-dioxahexatriacontacyclo[36.26.7.5<SUP>21,44</SUP>.2<SUP>5,7</SUP>.2<SUP>24,27</SUP>.2<SUP>52,55</SUP>.2<SUP>58,61</SUP>.1<SUP>19,69</SUP>.1<SUP>36,65</SUP>.1<SUP>39,70</SUP>.1<SUP>67,71</SUP>.0<SUP>5,65</SUP>.0<SUP>6,15</SUP>.0<SUP>8,26</SUP>.0<SUP>9,14</SUP>.0<SUP>10,25</SUP>.0<SUP>11,22</SUP>.0<SUP>12,20</SUP>.0<SUP>13,17</SUP>.0<SUP>16,66</SUP>.0<SUP>18,68</SUP>.0<SUP>23,44</SUP>.0<SUP>29,34</SUP>.0<SUP>31,42</SUP>.0<SUP>32,40</SUP>.0<SUP>33,37</SUP>.0<SUP>28,87</SUP>.0<SUP>30,85</SUP>.0<SUP>35,88</SUP>.0<SUP>41,81</SUP>.0<SUP>43,86</SUP>.0<SUP>48,80</SUP>.0<SUP>72,75</SUP>.0<SUP>73,82</SUP>.0<SUP>74,83</SUP>.0<SUP>80,84</SUP>]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxoethyl)phenyl]-50,63-dioxo-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-[(1R,48R)-46-[4-(2-methoxy-2-oxidanylidene-ethyl)phenyl]-50,63-bis(oxidanylidene)-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(1R,48R)-50,63-diketo-46-[4-(2-keto-2-methoxy-ethyl)phenyl]-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yn-3-yl]phenyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C104H38O8/c1-109-41(105)21-33-13-17-35(18-14-33)37-25-39-103-97-85-69-51-53-67-49-47-61-45-46-62-48-50-64(46)80-79(63(45)49)95-83(67)87-71(53)57-55(69)73-59-60-74-56-58-72-54(52-66(48)82(86(70(52)56)98(103)90(74)89(73)97)94-78(62)77(61)93(81(85)65(47)51)101(94,103)27-37)68(50)84-88(72)100-92(76(58)60)91(75(57)59)99(87)104(100)40(26-38(28-102(95,104)96(80)84)36-19-15-34(16-20-36)22-42(106)110-2)112-44(108)24-32-11-7-30(8-12-32)4-3-29-5-9-31(10-6-29)23-43(107)111-39/h5-20,25-26,39-40H,21-24,27-28H2,1-2H3/t39-,40-,101?,102?,103?,104?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FCVLQBJVLMFCJE-TXSKVKOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 21.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1415.26002300 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C104H38O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1415.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=CC=C(C=C1)C2=CC3C45C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(C%10=C%121)C81C2(C7=C%164)CC(=CC1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)C1=CC=C(C=C1)CC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=CC=C(C=C1)C2=C[C@@H]3C45C6=C7C8=C9C1=C%10C%11=C%12C%13=C%14C(=C%118)C7=C7C4(C2)C2=C4C8=C%11C%15=C%16C%17=C8C8=C2C7=C%14C2=C8C%17=C7C(=C%132)C2=C%12C%10=C8C%10=C1C1=C%12C%13=C(C6=C19)C5=C4C%11=C%13C1=C%15C4=C(C%10=C%121)C81C2(C7=C%164)CC(=C[C@H]1OC(=O)CC1=CC=C(C=C1)C#CC1=CC=C(CC(=O)O3)C=C1)C1=CC=C(C=C1)CC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1414.25666817 112 2 2 0 0 0 0 0 1 -1