6917907 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 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 34 36 1 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 14.1244 12.3923 4.5981 19.3205 18.4545 5.4641 14.1244 14.9904 13.2583 15.8564 12.3923 14.9904 13.2583 11.5263 16.7224 11.5263 10.6603 16.7224 17.5885 9.7942 6.3301 2.866 3.732 7.1962 8.9282 9.7942 8.0622 5.4641 4.5981 18.4545 3.732 6.3301 2 4.5981 2.866 3.732 3.732 4.5981 3.732 13.5874 15.5273 13.7953 15.4579 16.2549 15.6104 14.9904 14.3704 13.8783 13.2583 12.6383 12.0632 14.6613 12.1463 11.5263 10.9063 10.6603 17.3424 16.7224 16.1024 17.5885 6.8671 2.866 4.269 6.7976 7.5947 8.9282 10.4142 9.7942 9.1742 8.0622 5.4641 3.1951 6.9501 6.3301 5.7101 1.69 1.4631 2.31 2.3291 5.135 3.52 3.1215 3.732 3.112 3.732 4.352 19.8574 -2.845 -2.845 1.655 -1.845 -0.345 3.155 -1.845 -1.345 -1.345 -1.845 -1.845 -0.345 -0.345 -1.345 -1.345 -0.345 -1.845 -0.345 -1.845 -1.345 -1.345 1.655 1.155 -1.845 -1.845 -0.345 -1.345 -1.845 -1.345 -1.345 0.155 -0.345 1.155 -0.345 2.655 -1.845 3.155 2.655 -2.845 -2.155 -1.035 -1.035 -2.32 -2.32 -0.345 0.275 -0.345 -0.345 0.275 -0.345 -1.035 -3.155 -0.345 0.275 -0.345 -2.465 -0.345 0.275 -0.345 -2.465 -1.035 1.035 0.845 -2.32 -2.32 -2.465 -0.345 0.275 -0.345 -0.725 -2.465 -0.155 -0.345 0.275 -0.345 1.6919 0.845 0.6181 2.965 -0.035 -1.2624 -1.9527 3.775 -2.845 -3.465 -2.845 -1.535 5 5 5 5 6 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,16Z,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,16Z,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>Z</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,16Z,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,16Z,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,16Z,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-XYERBDPFSA-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