447573 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 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 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 10 11 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 36 36 36 37 38 38 38 39 39 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 19 31 20 71 21 73 30 38 31 36 32 40 34 88 35 41 37 89 39 42 40 41 17 20 23 27 15 16 22 49 21 29 50 18 23 19 25 24 30 51 21 52 26 53 54 24 55 56 57 58 59 26 28 60 61 62 63 64 32 33 65 66 67 68 69 70 34 72 74 75 76 77 78 35 79 37 80 37 39 81 82 83 84 85 86 87 43 44 45 46 47 90 91 92 93 94 95 96 97 98 99 100 101 48 102 103 104 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 13 17 23 20 27 2 1 14 15 16 22 49 1 1 15 14 29 21 50 2 1 18 16 30 24 51 2 1 19 1 21 17 52 2 1 20 2 26 13 53 2 1 21 3 19 15 54 2 1 28 25 32 33 65 1 1 31 1 5 34 72 1 1 34 7 31 35 79 1 1 35 8 37 34 80 2 1 36 5 37 39 81 1 1 37 9 35 36 82 1 1 16 14 18 23 13 57 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 8.9282 11.8763 7.2972 9.423 7.1962 11.2813 8.9282 7.1962 5.4641 4.5981 13.0082 5.4641 10.2348 8.0043 7.6216 8.9282 9.8521 8.8476 8.9282 11.2256 8.0043 7.3607 9.8521 7.8808 10.6097 11.4568 10.9104 10.5329 6.6216 9.6069 8.0622 11.358 9.6311 8.0622 7.1962 6.3301 6.3301 10.1823 5.4641 12.1064 6.3301 3.732 12.0297 6.3301 3.232 4.232 2.866 2 7.1646 7.2772 8.7021 9.4437 11.8283 8.1253 6.8694 6.933 10.1141 8.0876 7.3213 11.7239 12.0413 11.3675 11.3292 10.4532 10.4854 6.6216 6.0016 6.6216 9.9225 10.1873 12.4858 8.0622 6.6983 11.9586 11.6142 9.3632 9.072 9.899 8.0622 6.6592 6.3301 6.3301 10.5857 10.653 9.7788 5.8626 5.0656 8.9282 4.9272 11.4115 11.9821 12.6478 5.7101 6.3301 6.9501 2.6951 2.922 3.769 4.769 4.542 3.6951 2.866 1.4631 2 -1.1942 1.7911 -0.5186 5.0434 -1.1942 -3.0142 -3.1942 -4.1942 -3.1942 -1.6942 -3.1471 -4.1942 1.1124 2.0362 1.1124 2.4189 0.1885 3.4097 -0.1942 1.0318 0.1885 2.7938 2.0362 3.641 -0.4552 0.065 1.8496 -1.4522 1.1124 4.0605 -1.6942 -2.0172 -1.8843 -2.6942 -3.1942 -1.6942 -2.6942 5.6942 -1.1942 -3.5792 -4.6942 -1.1942 -4.5763 -5.6942 -2.0602 -0.3282 -0.6942 -1.1942 1.9044 0.5969 4.0124 -0.5387 0.8863 -0.4196 3.172 2.345 2.5982 4.2255 3.908 -0.4945 0.2718 1.4308 2.3068 2.2685 -2.0704 1.7324 1.1124 0.4924 3.5268 4.2786 1.677 -1.0742 -0.3582 -2.1714 -1.4526 -1.3251 -2.1522 -2.4434 -3.3142 -3.5042 -1.0742 -3.3142 5.2234 6.0977 6.165 -0.7193 -0.7193 -3.8142 -2.8842 -4.5287 -5.1944 -4.6238 -5.6942 -6.3142 -5.6942 -1.7502 -2.5972 -2.3702 -0.6382 0.2088 -0.0182 -0.0742 -0.8842 -1.8142 6 5 6 6 5 5 6 5 6 6 5 5 6 13 14 15 18 19 20 21 28 31 34 35 36 37 27 49 29 30 1 2 3 33 1 7 8 39 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1240 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000182000000240000000000100000000000001A00000800000F54B08003020800000600880220D2080000000020000008080000000811140200210022500005C0000F2003C0E0FC0F80000000000000000000000000000001000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetoxy-6-(1,1-dimethylallyloxymethyl)-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)-2-oxanyl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>S</I>)-2-[(1<I>E</I>,3<I>R</I>,4<I>S</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,11<I>S</I>,14<I>S</I>)-8-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0<SUP>3,7</SUP>]tetradeca-1,6-dienyl]propyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(2-methylbut-3-en-2-yloxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetoxy-6-(1,1-dimethylallyloxymethyl)-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KXTYBXCEQOANSX-WYKQKOHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.37717722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H56O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 170 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.37717722 48 13 13 0 1 1 0 0 1 -1