5471086 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 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 5 49 9 26 33 33 6 7 34 8 10 35 9 11 36 13 37 38 12 39 40 41 42 43 44 14 15 45 46 47 48 50 51 52 16 53 19 20 18 22 23 54 21 55 56 21 57 58 59 60 61 24 62 63 64 65 25 27 30 66 67 28 29 68 28 69 70 31 71 72 73 74 75 32 76 33 77 1 1 2 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 5 1 7 6 34 2 1 6 5 10 8 35 2 1 7 5 9 11 36 1 1 12 9 15 14 45 2 1 17 18 23 22 54 2 1 26 3 28 29 68 1 1 15 12 53 16 20 19 2 1 19 16 57 21 61 18 2 1 22 17 62 24 27 25 2 1 27 24 69 28 70 26 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 2.5369 3.403 12.0632 13.7953 3.403 3.403 4.269 2.5369 4.269 4.269 5.135 5.135 2.5369 6.001 5.135 6.001 7.7331 6.8671 6.001 6.8671 6.8671 7.7331 8.5991 8.5991 8.5991 11.1972 9.4651 10.3312 11.1972 7.7331 12.0632 12.9292 12.9292 3.403 3.403 4.269 1.9264 2.3249 4.579 4.8059 3.959 5.445 5.672 4.825 5.135 3.1569 2.5369 1.9169 2 6.311 6.538 5.691 4.5981 7.7331 6.2565 6.655 5.4641 7.1771 7.404 6.5571 7.404 7.1962 8.9091 9.136 8.2891 8.8112 9.2097 11.1972 9.4651 10.3312 10.9851 10.5866 7.4231 7.1962 8.0431 12.0632 13.4662 3 1.5 -4.5 -4.5 3.5 4.5 3 5 2 5 3.5 1.5 6 2 0.5 0 -3 -2.5 -1 0.5 -1.5 -4 -2.5 -4.5 -5.5 -4 -4 -4.5 -3 -6 -2.5 -3 -4 2.88 5.12 3.62 5.1077 4.4174 4.4631 5.31 5.5369 2.9631 3.81 4.0369 2.12 6 6.62 6 3.31 1.4631 2.31 2.5369 0.19 -2.38 -2.3923 -3.0826 -1.31 -0.0369 0.81 1.0369 -1.19 -4.31 -3.0369 -2.19 -1.9631 -6.0826 -5.3923 -4.62 -3.38 -5.12 -2.4174 -3.1077 -5.4631 -6.31 -6.5369 -1.88 -2.69 6 6 6 6 5 5 5 6 7 12 17 26 1 10 11 14 23 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 783 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000200000000000000000000000001A00000800000D14A080020208000006008802A0D2080000000020000008080100004808141600210002500004E00008A1838888C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxo-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-[(1<I>E</I>,3<I>Z</I>,5<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>S</I>)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-5,9,11,13,15-pentamethyl-14-oxidanyl-12-oxidanylidene-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-12-keto-5,9,11,13,15-pentamethyl-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QPJTWGLLJWBDQW-KMMMXHTBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.32395988 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H44O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(CC)C=CC1CC=CC(=O)O1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.32395988 33 6 6 0 4 4 0 0 1 -1