73265316 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 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 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 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 25 25 26 26 26 27 28 28 29 29 31 31 32 32 32 33 33 33 34 35 35 36 36 36 37 37 39 39 39 7 52 11 23 38 30 87 30 38 8 9 40 10 12 41 11 13 42 15 43 44 14 45 46 47 48 49 50 16 17 51 18 19 53 54 55 20 56 57 58 59 30 60 25 26 24 28 32 61 23 33 35 62 31 63 27 64 65 27 66 67 68 69 70 29 71 34 36 34 72 73 74 75 76 77 78 80 37 79 39 81 82 38 83 84 85 86 1 1 2 1 1 1 1 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 2 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 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 1 9 8 40 2 1 8 7 12 10 41 2 1 9 7 11 13 42 1 1 14 11 17 16 51 2 1 21 24 32 28 61 2 1 22 23 35 33 62 2 1 23 3 31 22 63 2 1 15 10 18 19 30 60 3 1 17 14 56 20 25 26 3 1 25 20 66 27 24 70 3 1 28 21 71 29 34 36 3 1 31 23 72 34 29 80 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 6.3301 7.1962 12.3923 2.866 2 14.1244 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 4.5981 6.3301 3.732 5.4641 7.1962 2.866 3.732 7.1962 8.9282 11.5263 11.5263 8.9282 8.0622 6.3301 8.0622 9.7942 9.7942 2.866 10.6603 8.0622 10.6603 10.6603 12.3923 8.9282 13.2583 13.2583 8.0622 5.4641 4.5981 5.4641 4.8101 5.2087 4.042 3.1951 3.422 4.9081 4.0611 4.2881 5.7932 6.3301 5.7741 4.9272 5.1541 7.7331 3.176 2.3291 2.556 4.269 8.9282 11.5263 11.5263 9.1403 9.5388 8.5991 6.6401 5.7932 6.0201 7.5252 10.3312 10.1233 8.3722 7.5252 7.7522 10.9703 10.1233 10.3503 12.3923 11.1972 9.3267 8.5297 13.7953 7.7522 7.5252 8.3722 2.3291 -4.095 -2.595 6.405 -8.095 -6.595 6.405 -3.595 -4.095 -2.595 -5.095 -2.095 -3.595 -2.095 -1.095 -5.595 -0.595 -0.595 -5.095 -6.595 0.405 3.405 7.905 6.905 2.405 0.905 0.905 1.905 3.905 4.905 -7.095 6.405 3.905 8.405 5.405 8.405 5.405 7.905 6.905 4.905 -4.215 -3.475 -1.975 -5.6776 -4.9873 -3.0581 -3.285 -4.1319 -1.5581 -1.785 -2.6319 -1.405 -4.715 -0.0581 -0.285 -1.1319 -0.905 -4.5581 -4.785 -5.6319 -6.905 4.025 8.525 6.285 1.8224 2.5127 0.595 1.4419 1.215 0.3681 2.215 3.595 6.715 4.4419 4.215 3.3681 8.9419 8.715 7.8681 9.025 5.095 5.88 5.88 8.215 5.4419 4.595 4.3681 -8.405 6 6 6 6 1 1 5 6 5 1 1 1 7 8 9 14 15 17 21 22 23 25 28 31 1 12 13 16 19 20 32 33 31 27 29 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000200000000000000000000000001A00000800000D14A080020208000006008802A0D2080000000020000008080100004808141600210002500004E00008B1838888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>S</I>,6<I>R</I>,7<I>S</I>,9<I>R</I>,15<I>R</I>)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2<I>S</I>,3<I>R</I>)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7S,9R,15R)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-oxidanyl-8-oxidanylidene-nonadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5S,6R,7S,9R,15R)-17-ethyl-6-hydroxy-8-keto-19-[(2S,3R)-6-keto-3-methyl-2,3-dihydropyran-2-yl]-3,5,7,9,11,15-hexamethyl-nonadeca-2,10,12,16,18-pentaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/t22-,24-,25-,26+,27-,29+,33-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YACHGFWEQXFSBS-GATJCGDRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.34508925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H48O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=C[C@H](C)CC=CC(=C[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)CC(=CC(=O)O)C)O)C)C=C[C@H]1[C@@H](C=CC(=O)O1)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.34508925 39 7 7 0 5 0 5 0 1 -1