440646 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 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 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 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 35 36 37 37 37 38 38 38 39 39 39 40 40 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 48 48 48 49 49 50 50 51 51 54 54 54 14 15 14 21 31 94 35 36 40 104 41 46 42 47 47 49 117 52 53 52 53 17 18 16 23 55 19 26 56 19 57 58 22 59 60 61 62 21 22 27 63 24 64 65 66 25 28 67 29 68 69 30 70 71 72 73 74 75 76 77 78 79 80 32 81 82 31 83 84 33 85 34 35 86 36 37 87 88 89 90 39 38 91 92 93 40 95 96 97 98 99 41 100 42 101 43 102 44 45 103 105 106 107 108 109 110 111 112 113 48 49 114 115 50 116 51 52 53 54 118 119 120 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 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 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 1 1 1 1 1 1 14 1 2 17 18 1 1 15 1 23 16 55 2 1 16 15 26 19 56 2 1 20 21 22 27 63 1 1 21 2 24 20 64 2 1 23 15 25 28 67 1 1 31 3 30 33 85 1 1 32 29 35 34 86 2 1 33 31 36 37 87 1 1 40 6 41 38 100 2 1 41 7 42 40 101 2 1 42 8 41 43 102 1 1 49 10 50 48 116 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 16.5731 18.3051 13.109 21.7692 11.3769 9.6448 8.7788 7.0468 6.1808 4.4487 2 2.4612 2.0933 17.4391 16.5731 17.4391 18.3051 16.5731 18.3051 17.4391 18.3051 16.5731 15.707 19.1711 14.841 17.4391 17.4391 15.707 20.0372 13.975 13.109 20.9032 12.2429 20.9032 21.7692 11.3769 12.2429 10.5109 22.6352 9.6448 8.7788 7.9128 7.9128 7.0468 8.7788 7.9128 6.1808 5.3147 4.4487 3.5827 3.4782 2.6691 2.5 4.2213 15.8369 17.976 18.5172 18.9157 16.361 15.9625 18.9157 18.5172 17.976 18.842 15.9625 16.361 15.1701 18.7726 19.5697 14.4425 15.2395 18.0591 17.4391 16.8191 16.8191 17.4391 18.0591 16.327 15.707 15.087 20.4357 19.6386 14.3735 13.5765 12.572 21.4401 12.7799 20.2832 20.9032 21.5232 12.8629 12.2429 11.6229 12.572 10.9094 10.1124 22.3252 23.1722 22.9452 9.1079 9.3158 7.3759 7.9128 10.1818 6.7368 6.5098 7.3568 8.4688 9.3158 9.0888 8.2228 7.3759 7.6028 5.7133 4.9162 3.9118 3.9118 4.6362 4.682 3.8064 -0.058 -1.058 -0.058 -1.058 -0.058 -0.058 2.442 1.442 -0.058 -0.058 1.7784 0.0571 3.558 -0.558 0.942 1.442 -0.058 -1.058 0.942 -2.558 -2.058 -2.058 1.442 -2.558 0.942 2.442 -3.558 2.442 -2.058 1.442 0.942 -2.558 1.442 -3.558 -2.058 0.942 2.442 1.442 -2.558 0.942 1.442 0.942 -0.058 -0.558 -0.558 2.942 0.942 1.442 0.942 1.442 2.4365 1.0353 2.6444 3.1057 0.517 1.752 -0.6406 0.0497 -0.4754 -1.1656 0.8343 1.5246 -2.868 -1.748 -1.9503 -2.6406 1.752 -3.0329 -3.0329 0.4671 0.4671 2.442 3.062 2.442 -3.558 -4.178 -3.558 2.442 3.062 2.442 -1.583 -1.583 1.917 1.917 0.632 -2.868 1.752 -3.558 -4.178 -3.558 2.442 3.062 2.442 -0.368 1.917 1.917 -3.0949 -2.868 -2.021 0.632 1.752 0.632 -0.678 -0.368 -0.0211 -0.868 -1.0949 -1.0949 -0.868 -0.0211 3.479 3.252 2.4051 1.917 1.917 0.632 -0.368 2.6449 3.5205 3.5664 6 6 5 6 5 5 6 5 5 5 6 5 5 14 15 16 20 21 23 31 32 33 40 41 42 49 1 55 26 27 24 28 3 34 37 6 7 8 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000100000000244800000000000000000000001A00000800000D14A08002020800000600880280D0080000000020000000080100004811141600200022500005A0000F31038AEEFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furanyl)propanoic acid [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>R</I>,4<I>R</I>,5<I>R</I>,8<I>S</I>,9<I>S</I>,12<I>R</I>)-12-[(2<I>S</I>,3<I>S</I>,6<I>R</I>,8<I>S</I>,9<I>R</I>)-3,9-dimethyl-8-[(3<I>S</I>)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3<I>R</I>)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxidanylidene-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl] (3R)-3-[4-methyl-2,5-bis(oxidanylidene)furan-3-yl]-3-oxidanyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-(2,5-diketo-4-methyl-3-furyl)-3-hydroxy-propionic acid [(1R,2R,3R,6S,7S,10R)-3,7-dihydroxy-1-isopropyl-5-keto-10-[(2S,3S,6R,8S,9R)-8-[(3S)-4-keto-3-methyl-pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2-methoxy-6-methyl-undecyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFCWHQNNCOJYTR-IRCAEPKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766.45034216 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H66O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 767.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3=C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 192 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766.45034216 54 13 13 0 0 0 0 0 1 -1