25463 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 15 16 16 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 30 30 31 31 33 33 33 10 28 32 71 32 34 72 35 73 34 35 9 11 12 36 13 37 38 14 16 39 40 41 42 19 43 17 44 20 45 46 17 18 47 48 21 24 49 22 50 51 23 52 25 53 54 55 56 26 57 27 30 29 58 26 59 60 32 61 62 63 64 65 31 66 34 67 33 35 68 69 70 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 9 12 11 36 2 1 10 1 16 14 39 2 1 12 8 43 19 23 52 3 1 13 9 44 17 15 49 3 1 16 10 21 24 29 58 3 1 20 14 53 25 26 59 3 1 22 18 57 26 25 60 3 1 23 19 27 30 34 67 3 1 29 24 66 31 33 35 3 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 16.3933 2.5369 4.269 3.403 21.5895 2.5369 20.7235 6.8671 7.7331 16.3933 6.8671 6.001 8.5991 15.5273 10.3312 17.2594 9.4651 11.1972 5.135 14.6613 17.2594 12.0632 4.269 18.1254 13.7953 12.9292 3.403 17.2594 18.9914 4.269 19.8574 3.403 19.8574 3.403 20.7235 6.3301 7.3346 8.1316 16.9303 7.4871 6.8671 6.2471 6.001 8.5991 15.9258 15.1288 10.7297 9.9326 9.4651 10.7987 11.5957 5.135 14.6613 17.8794 17.2594 16.6394 12.0632 18.1254 13.7953 12.9292 2.7924 3.1909 16.9494 17.7963 17.5694 18.9914 4.8059 19.2374 19.8574 20.4774 2 2.866 22.1264 -0.595 2.405 2.405 -2.095 0.405 -0.595 1.905 0.905 0.405 0.405 1.905 0.405 0.905 0.905 0.905 0.905 0.405 0.405 0.905 0.405 1.905 0.905 0.405 0.405 0.905 0.405 0.905 -1.095 0.905 -0.595 0.405 1.905 -0.595 -1.095 0.905 1.215 -0.0699 -0.0699 0.095 1.905 2.525 1.905 -0.215 1.525 1.38 1.38 1.38 1.38 -0.215 -0.0699 -0.0699 1.525 -0.215 1.905 2.525 1.905 1.525 -0.215 1.525 -0.215 1.0127 0.3224 -1.6319 -1.405 -0.5581 1.525 -0.905 -0.595 -1.215 -0.595 2.095 -2.405 0.715 5 6 1 1 1 1 1 1 1 8 10 12 13 16 20 22 23 29 11 1 19 17 24 25 26 30 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002020800000600880220D2080000000020000008080100004808041200210000500004C00008B1820000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>R</I>,17<I>S</I>)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6R,17S)-20-(2-hydroxy-2-oxoethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/t21-,25+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SHCXABJSXUACKU-SQJMNOBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.26175355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CC=CCCC=CC=CC[C@H](C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.26175355 35 2 2 0 7 0 7 0 1 -1