44120032 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 16 17 51 1 1 21 24 28 32 61 1 1 22 23 35 33 62 2 1 23 3 22 31 63 1 1 15 10 18 19 60 30 2 1 17 14 56 20 26 25 2 1 25 20 66 27 70 24 2 1 28 21 71 29 36 34 2 1 31 23 72 34 80 29 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 10.6603 9.7942 4.5981 12.3923 10.6603 5.4641 9.7942 9.7942 8.9282 10.6603 8.9282 8.9282 8.0622 8.0622 10.6603 7.1962 8.0622 9.7942 11.5263 7.1962 5.4641 2.866 3.732 6.3301 7.1962 6.3301 6.3301 5.4641 4.5981 11.5263 3.732 4.5981 2 4.5981 2.866 3.732 3.732 4.5981 3.732 9.7942 9.2573 8.9282 11.2708 10.8723 8.6182 8.3913 9.2382 7.7522 7.5252 8.3722 8.0622 11.1972 6.8862 6.6592 7.5062 8.5991 9.4842 9.2573 10.1042 12.0632 5.4641 2.866 4.269 6.9407 6.5422 7.7331 6.0201 5.7932 6.6401 5.7932 6.001 3.1951 4.2881 4.0611 4.9081 1.69 1.4631 2.31 2.3291 5.135 3.52 3.1215 3.732 3.112 3.732 4.352 12.3923 -3.19 -1.69 7.31 -8.19 -8.19 8.81 -3.69 -4.69 -3.19 -5.19 -2.19 -5.19 -3.69 -1.69 -6.19 -2.19 -0.69 -6.69 -6.69 -0.19 2.81 7.31 6.81 2.31 0.81 -0.69 1.31 3.81 4.31 -7.69 5.81 2.31 6.81 5.31 8.31 3.81 8.81 8.31 2.81 -3.07 -4.38 -3.81 -5.2977 -4.6074 -4.6531 -5.5 -5.7269 -3.1531 -4 -4.2269 -2.31 -3.5 -1.6531 -2.5 -2.7269 -0.38 -6.1531 -7 -7.2269 -6.38 2.19 6.69 6.5 2.2023 2.8926 1.12 -0.1531 -1 -1.2269 1 4.12 5.5 2.8469 2 1.7731 7.3469 6.5 6.2731 8.62 5.62 4.3926 3.7023 9.43 2.81 2.19 2.81 -8.81 6 6 6 5 6 6 6 7 8 9 14 21 22 23 1 12 13 16 32 33 31 0 Compound Canonicalized 5 2010.01.29 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 (2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,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 (2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,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 (2<I>E</I>,5<I>S</I>,6<I>R</I>,7<I>S</I>,9<I>S</I>,10<I>E</I>,12<I>E</I>,15<I>S</I>,16<I>E</I>,18<I>E</I>)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2<I>R</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 (2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,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 (2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2R,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 (2E,5S,6R,7S,9S,10E,12E,15S,16E,18E)-17-ethyl-6-hydroxy-8-keto-19-[(2R,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)/b11-10+,15-14+,21-17+,23-20+,28-19+/t22-,24+,25-,26-,27+,29+,33+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YACHGFWEQXFSBS-BMZDDNDBSA-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 CC/C(=C\[C@@H](C)C/C=C/C(=C/[C@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=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 5 0 0 1 -1