446156 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 9 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 28 29 29 30 30 32 32 32 31 15 32 18 62 25 63 33 67 33 8 9 10 14 11 13 12 15 12 17 16 19 20 34 21 22 35 36 37 26 27 24 38 23 24 39 42 43 44 45 46 47 48 49 50 51 52 53 25 40 41 54 28 55 29 56 30 57 33 58 59 31 60 31 61 64 65 66 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 2 1 1 1 1 1 1 18 3 23 24 39 1 1 25 4 28 23 55 2 1 17 11 38 24 54 18 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 10.3312 12.9292 6.8671 5.135 2.5369 3.403 10.3312 11.1972 9.4651 11.1972 9.4651 10.3312 8.9651 12.0632 12.0632 10.3312 8.5991 6.8671 9.4652 7.9651 12.0632 12.9292 6.001 7.7331 5.135 9.4651 11.1972 4.269 9.4651 11.1972 10.3312 13.7953 3.403 8.6551 12.6002 12.4617 11.6647 8.5991 6.3301 5.6025 6.3996 8.9283 9.7752 10.0021 7.9651 7.3451 7.965 11.4432 12.0632 12.6832 13.2392 13.4662 12.6192 7.4232 5.672 8.9282 11.7341 3.8705 4.6675 8.9282 11.7341 6.3301 4.5981 14.1053 14.3322 13.4853 2 3.616 -0.884 0.616 0.616 -0.884 0.616 -2.384 -1.884 -1.884 -0.884 -0.884 -0.384 -2.75 -2.384 -0.384 0.616 -0.384 -0.384 -3.616 -2.7499 -3.384 -1.884 -0.884 -0.884 -0.384 1.116 1.116 -0.884 2.116 2.116 2.616 -0.384 -0.384 -3.2869 -2.694 0.091 0.091 0.236 -0.074 -1.3589 -1.3589 -3.926 -4.153 -3.306 -2.1299 -2.7499 -3.3699 -3.384 -4.004 -3.384 -2.4209 -1.574 -1.347 -1.421 -0.074 0.806 0.806 -1.3589 -1.3589 2.426 2.426 0.926 0.926 -0.9209 -0.074 0.153 -0.574 8 8 8 8 8 8 8 8 6 6 8 8 8 8 7 7 8 9 10 11 16 16 18 25 26 27 29 30 8 9 10 11 12 12 26 27 3 4 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A39000000000000000000000000000000000000003C400000000000000001C000001F00000800000D1CA19E0A328892081600A80324F24C00828020210020089821304C98083676C0B19984700867E001C8F80798FCE74E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>,3<I>R</I>,5<I>S</I>)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SEERZIQQUAZTOL-ANMDKAQQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.24210135 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34FNO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.5 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 23663992 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.24210135 33 2 2 0 1 1 0 0 1 -1