446378 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 10 11 12 13 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 26 26 26 27 27 27 28 29 30 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 15 25 14 60 16 28 18 29 20 30 21 64 22 31 25 28 29 30 31 16 17 20 47 15 18 21 17 48 19 24 23 19 49 50 51 22 52 25 26 23 53 27 54 55 56 57 58 59 61 62 63 34 32 33 35 37 65 66 36 67 68 69 70 71 39 40 38 72 73 41 74 75 42 76 77 78 79 80 43 81 82 83 84 44 85 86 87 88 89 45 90 91 46 92 93 94 95 96 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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 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 13 16 20 17 47 2 1 14 2 15 18 21 1 1 15 1 17 14 48 2 1 16 3 19 13 24 2 1 18 4 19 14 49 2 1 20 5 13 22 52 1 1 21 6 14 25 26 1 1 22 7 23 20 53 2 1 35 31 39 40 43 81 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 8.1689 9.8349 7.5329 9.9965 5.4048 10.4988 4.5543 9.5811 5.8009 9.0567 3.9194 4.9397 6.9094 8.9339 8.0329 7.5329 7.132 9.1564 8.5329 5.9192 9.619 5.5292 6.2773 6.7511 9.1472 10.343 6.1859 6.6669 9.9466 4.4049 4.2596 10.7866 3.8905 6.6669 3.2846 4.376 10.7368 3.8616 2.9899 2.6045 11.5768 4.3471 2.8992 3.8327 4.3182 3.8038 6.5744 7.3459 9.2565 9.0915 8.395 6.2479 5.1317 7.1377 6.2664 6.3646 10.7707 10.7919 9.9153 10.3383 5.5685 6.1293 6.8033 10.5163 11.0275 11.3911 3.409 3.4223 7.2869 6.6669 6.0469 4.8575 4.8442 10.496 10.1323 3.3801 3.3934 2.3974 2.8071 3.5823 2 11.9132 12.0976 11.2404 4.8286 4.8153 3.4917 3.082 2.3068 3.3512 3.3645 4.7997 4.7864 4.3355 3.4849 3.2721 -4.1482 -2.2957 0.0272 -1.2121 -0.8105 -3.9252 -2.805 -5.2258 0.0272 0.2429 -1.7015 -4.4936 -1.7546 -2.7295 -3.1634 -0.9728 -2.7295 -1.7546 -0.9728 -1.6681 -3.4498 -2.5825 -3.2372 -0.3493 -4.3248 -2.76 -4.233 0.5272 -0.2133 -0.8272 -3.7606 0.3292 0.0304 1.5272 -3.9831 0.9046 1.328 1.7622 -4.9387 -3.2501 1.8705 2.6364 -2.2945 3.494 4.3682 5.2258 -0.9735 -3.6639 -1.1427 -0.7038 -0.3683 -1.1424 -2.1067 0.1354 0.0373 -0.834 -3.2089 -2.3324 -2.3112 -1.9337 -4.1764 -4.8504 -4.2896 -4.545 -0.2421 0.4672 0.4209 -0.376 1.5272 2.1472 1.5272 0.5141 1.311 1.8993 1.19 2.1527 1.3558 -4.7559 -5.5311 -5.1214 -3.388 1.3497 2.2069 2.3914 2.2459 3.0428 -2.4772 -1.702 -2.1117 3.8845 3.0876 3.9777 4.7746 5.5447 5.7575 4.9069 5 5 6 5 6 5 6 6 13 14 15 16 18 20 21 22 47 2 48 3 4 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000122000000000000000600000000900000001A00000800000D54A08002020800000600880220D2080200000020000000080140004801041600210002500005E0000B2183CAE8FC8E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,6<I>S</I>,6<I>a</I><I>R</I>,7<I>S</I>,8<I>S</I>,9<I>b</I><I>S</I>)-6-acetyloxy-4-butanoyloxy-3,3<I>a</I>-dihydroxy-3,6,9-trimethyl-8-[(<I>Z</I>)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6<I>a</I>,7,8,9<I>b</I>-hexahydroazuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 caprylic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXFPJGBNCFXKPI-FSIHEZPISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.33022703 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H50O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 650.33022703 46 8 8 0 1 1 0 0 1 -1