180423 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 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 1 1 1 1 1 1 1 1 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 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 4 8 12 17 12 19 17 19 23 30 60 30 9 10 12 11 15 31 13 14 32 16 20 33 34 16 35 36 19 21 37 18 38 39 40 41 18 22 42 43 44 45 46 47 48 49 50 51 52 53 24 54 55 25 26 27 56 28 57 29 58 29 59 30 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 1 9 10 12 3 1 9 8 15 11 31 2 1 10 8 13 14 32 1 1 11 9 16 20 33 1 1 12 2 3 8 34 1 1 14 10 21 19 37 2 1 17 2 4 18 22 1 1 19 3 14 5 44 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 4.3177 5.7899 6.487 4.5402 7.4004 12.6172 11.7841 4.6664 3.7655 4.7603 2.8959 5.5674 3.9042 5.6389 3.543 2.9657 5.1664 4.1664 6.5237 2 5.633 5.389 8.2553 9.1321 9.1539 9.987 10.0306 10.8637 10.8855 11.7623 2.9996 4.7798 2.3803 5.878 3.5436 4.3394 6.1762 3.1564 2.9844 2.3491 2.7963 4.3044 3.6078 6.5329 2.2755 1.4446 1.7246 5.013 5.6294 6.253 5.9934 5.5269 4.7845 8.6434 7.8465 8.6239 9.9734 10.0442 11.3937 13.1608 1.1031 1.7928 0.362 2.078 -1.1447 -2.031 -3.5496 0.384 0.8179 -0.6534 0.2444 0.8179 -1.2468 -1.184 1.7928 -0.7949 2.5746 2.5746 -0.6638 0.6887 -2.184 3.5496 -0.6259 -1.1069 -2.1067 -0.5881 -2.5876 -1.0691 -2.0688 -2.5498 1.1867 -1.2731 -0.0999 0.0266 -1.7511 -1.6884 -1.4935 2.2775 1.5238 -0.73 -1.3913 3.1791 2.8436 -1.2837 1.2442 0.9642 0.1333 -2.1804 -2.804 -2.1877 3.4116 4.154 3.6875 -0.1424 -0.1598 -2.4283 0.0318 -3.2075 -0.7474 -2.3292 3 5 5 6 6 6 6 8 8 8 8 8 8 8 9 11 12 14 17 19 24 24 25 26 27 28 10 31 20 34 21 22 5 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000346881000489000000910000001A00000C00000D44B09803320880000600880220D208000200002400000888010008C8192632803518A2710024C0010EB987C8E8FC8EC0000000000000008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1<I>S</I>,4<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,12<I>R</I>)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0<SUP>4,13</SUP>.0<SUP>8,13</SUP>]hexadecan-10-yl]oxymethyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22+,23?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVNHKOOJXSALHN-CNFKBLBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.19915329 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CC[C@@](O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.19915329 30 8 7 1 0 0 0 0 1 -1