9852185 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 18 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 27 27 28 29 30 30 30 31 31 31 32 32 34 34 34 35 35 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 45 45 45 46 46 46 11 12 9 22 16 21 28 34 26 67 33 75 33 10 11 15 12 13 47 16 18 19 20 14 48 49 16 17 50 17 21 51 24 52 53 54 55 56 57 58 59 23 23 25 26 27 60 28 30 29 31 33 29 32 35 61 62 63 64 65 36 66 36 37 38 39 68 69 40 70 71 72 73 74 41 42 43 76 77 78 79 80 81 82 83 44 84 45 46 85 86 87 88 89 90 1 1 1 1 2 2 1 1 1 1 1 1 2 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 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 9 2 11 10 15 2 1 10 9 13 12 47 2 1 11 1 16 9 18 2 1 14 13 17 16 50 2 1 34 5 36 37 38 1 1 24 18 60 27 33 31 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 11.4875 10.0776 14.0753 10.0776 6.9278 8.5513 12.2669 12.1871 10.8407 11.6038 11.6245 12.2512 12.367 12.367 10.8407 13.1128 11.6038 10.6488 12.9878 13.2511 10.0776 9.3144 9.3144 10.1892 8.5513 8.5513 10.7286 7.7882 7.7882 8.5513 10.269 6.9278 11.7275 6.0236 7.6852 6.0236 5.0237 5.5357 7.6852 4.5118 6.8192 8.5513 3.5118 2.9999 2 3.4879 12.3716 12.9776 12.579 12.9671 11.6038 10.0473 10.6563 13.4071 13.4445 12.5685 13.2571 13.8711 13.2451 9.5699 9.1619 8.7633 10.8197 9.9841 9.7184 6.9535 8.0144 7.1483 5.491 5.1398 4.4441 6.0768 5.2331 4.9945 12.8862 4.3956 5.0914 7.1292 6.2823 6.5092 8.8613 9.0882 8.2413 3.2093 2.0086 1.3801 1.9914 2.9467 3.7904 4.029 1.503 -0.2643 -0.0322 -3.0266 -0.1424 -3.0266 3.2445 1.5143 -0.7049 -0.2643 0.4995 0.754 -0.7049 -1.586 -1.586 -0.3034 -2.0266 0.7183 1.4303 0.7637 -2.0266 -0.7049 -1.586 1.6064 -0.2643 -2.0266 2.4485 -0.7049 -1.586 0.7357 3.3366 -2.1485 2.4024 -0.6315 1.2357 -1.6594 -0.6176 0.2414 2.2357 -1.4766 2.7357 2.7357 -1.4628 -2.3218 -2.3079 -3.1947 0.1004 -0.8125 -0.1222 -2.188 -2.6466 0.568 0.0983 0.9736 1.8496 1.887 0.1437 0.7697 1.3837 1.635 0.6281 1.3184 3.6216 3.8873 3.0517 -2.768 -3.3366 0.9257 -1.9768 -0.0086 -0.3975 0.5439 0.7826 -0.0611 3.2159 -2.0857 -1.6967 3.2727 3.0457 2.1988 2.1988 3.0458 3.2727 -0.9216 -1.688 -2.2994 -2.9279 -3.4972 -3.7358 -2.8921 5 5 6 5 8 8 8 8 8 8 6 9 10 11 14 22 22 23 25 26 28 34 2 47 18 50 23 25 26 28 29 29 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1490 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 2 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 00000371F07C3C00000000000000000000000000000120000000344081020480000000910000001A00000800000D44809800020E800006008802A0D208020208002420000888014408C80D273686351E827960A5E0150AB9878AEEFCEEA000020800080000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-4-[(1<I>S</I>,2<I>S</I>,8<I>R</I>,17<I>S</I>,19<I>R</I>)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0<SUP>2,15</SUP>.0<SUP>2,19</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-methyl-4-[(1S,2S,8R,17S,19R)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-oxidanyl-14,18-bis(oxidanylidene)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-14,18-diketo-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methyl-but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEZHEQNLKAOMCA-RRZNCOCZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 628.30361836 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C38H44O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 628.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 628.30361836 46 5 5 0 1 1 0 0 1 -1