15957452 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 8 9 10 11 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 24 25 25 26 26 26 27 28 28 29 30 30 30 31 31 31 32 32 32 33 34 35 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 45 45 46 46 47 47 48 48 48 49 49 50 50 51 52 52 53 53 54 54 55 16 22 14 33 17 34 18 77 19 78 23 27 82 28 37 33 34 37 44 48 14 15 17 56 16 22 19 23 26 20 57 18 58 21 24 20 59 60 61 25 30 31 62 63 27 28 64 65 27 29 66 67 68 69 29 70 32 71 72 73 74 75 76 79 80 81 35 36 83 84 85 38 39 40 41 86 42 87 43 88 44 89 44 90 45 91 46 47 49 92 50 93 94 95 96 51 52 51 97 53 54 98 55 99 55 100 101 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 2 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 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 13 14 17 15 56 2 1 14 2 16 13 22 2 1 15 13 19 23 26 3 1 16 1 14 20 57 1 1 17 3 13 18 58 1 1 18 4 21 17 24 2 1 19 5 20 15 59 2 1 27 7 23 25 69 1 1 28 8 24 29 70 1 1 40 37 88 43 91 45 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 5.1483 6.3178 7.0057 7.4821 2.4962 2.869 3.5446 7.5875 7.6038 8.4245 6.3628 10.2962 5.1755 5.3274 4.2517 4.5059 6.0994 6.4821 3.4156 3.5436 6.0994 5.9766 3.869 7.1552 5.1755 3.3278 4.2517 6.8804 5.9172 6.3971 7.2102 5.6897 6.6259 8.0019 5.956 8.5755 7.3287 9.5717 8.1529 8.0358 10.1453 8.7265 7.777 9.7226 8.4841 8.2253 9.45 11.2924 8.9324 10.1571 9.8983 8.6473 10.6461 9.3781 10.3843 5.9608 3.9897 6.6773 2.9201 2.9243 3.4078 6.3585 6.4645 7.5297 7.7099 3.565 2.755 3.0905 4.3726 7.4806 6.9959 6.5575 5.7982 7.3707 7.8091 7.0498 7.7921 2 6.2935 5.5487 5.086 3.705 5.4957 5.5406 6.4163 9.8337 7.5352 8.6347 10.7629 8.4644 7.1781 7.6264 9.6105 11.3465 11.9101 11.2384 10.756 8.0466 11.2431 9.2154 10.8244 -6.128 -4.5185 -3.6661 -2.3196 -3.4714 -2.3196 -0.6886 0.0924 -5.6788 -2.6726 1.3171 -6.8555 -3.6262 -4.6566 -3.2435 -5.2971 -3.2435 -2.3196 -3.8648 -4.8985 -1.3957 -5.4823 -2.3196 -1.5779 -1.013 -2.8608 -1.3957 -0.6147 -0.3399 -0.2849 -1.0981 0.6339 -5.4699 -3.579 -6.2123 -4.3981 1.0583 -4.3109 -5.3044 1.7654 -5.1301 -6.1235 2.7313 -6.0364 3.4384 4.4044 3.1796 -6.7684 5.1115 3.8867 4.8527 6.1133 5.5778 6.8555 6.586 -3.9514 -5.9724 -3.0188 -4.2374 -4.8683 -5.5034 -5.9707 -5.0997 -2.072 -1.3008 -2.288 -2.6235 -3.4336 -0.7876 -0.7704 -0.4454 0.314 -0.1244 -1.6969 -0.9376 -0.4992 -1.7826 -3.8431 0.7749 1.2376 0.4928 -0.0897 -5.797 -6.6726 -6.6276 -3.749 -5.3584 1.6049 -5.076 -6.6854 2.8918 4.5648 2.5808 -7.386 -6.7144 -6.1507 3.7263 6.2669 5.4104 7.4538 7.0227 5 5 3 5 5 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 16 17 18 19 27 28 36 36 38 39 41 42 45 45 46 47 49 49 50 51 52 53 54 56 2 26 57 3 4 5 7 8 38 39 41 42 44 44 46 47 49 50 51 52 51 53 54 55 55 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000004800000000003060C18200001A2000C15400001A00000800000F54A09802320EC00006008802A0D208020208002420000888014608C80D363684351A82712025E0110BB987CAECFCCFE000020000100000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)prop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 4-methoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthalenyl)-1-oxoprop-2-enoxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(<I>E</I>)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] 4-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 4-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 4-methoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methoxybenzoic acid [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-1,9,12-trihydroxy-11-keto-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)acryloyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H46O12/c1-23-30(53-33(46)18-12-25-11-13-26-9-7-8-10-28(26)19-25)21-43(50)38(54-39(49)27-14-16-29(51-6)17-15-27)36-41(5,37(48)35(47)34(23)40(43,3)4)31(45)20-32-42(36,22-52-32)55-24(2)44/h7-19,30-32,35-36,38,45,47,50H,20-22H2,1-6H3/b18-12+/t30-,31-,32+,35+,36-,38-,41?,42-,43+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BSDLWMCGFFHLQX-HBRZDFDNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.29892690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H46O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC6=CC=CC=C6C=C5)O)OC(=O)C7=CC=C(C=C7)OC)(CO4)OC(=O)C)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2[C@H](C(=O)C3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC6=CC=CC=C6C=C5)O)OC(=O)C7=CC=C(C=C7)OC)(CO4)OC(=O)C)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.29892690 55 9 8 1 1 1 0 0 1 -1