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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 33 35 62 1 1 23 3 31 22 63 2 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 6 5 5 5 7 8 9 14 21 22 23 1 12 13 16 32 33 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000200000000000000000000000001A00000800000D14A080020208000006008802A0D2080000000020000008080100004808141600210002500004E00008B1838888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,5<I>S</I>,6<I>R</I>,7<I>S</I>,9<I>R</I>,10<I>E</I>,12<I>E</I>,15<I>R</I>,16<I>E</I>,18<I>E</I>)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2<I>S</I>,3<I>S</I>)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-17-ethyl-6-hydroxy-8-keto-19-[(2S,3S)-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 1.0.6 InChI iupac.org 2021.10.14 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-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YACHGFWEQXFSBS-RJXCBBHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.34508925 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H48O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.34508925 39 7 7 0 5 5 0 0 1 -1