6476007 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 8 8 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 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 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 9 10 15 18 14 55 16 56 17 57 25 34 78 34 10 11 35 13 36 12 37 38 14 15 39 17 19 40 16 41 42 43 18 44 21 45 20 46 47 48 49 22 50 51 52 53 54 23 24 58 59 60 25 61 26 27 62 63 28 64 65 29 66 67 30 68 69 31 70 71 32 72 73 33 74 75 34 76 77 1 1 1 1 1 1 1 1 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 1 1 1 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 1 1 1 1 1 1 1 1 1 9 1 10 11 35 1 1 10 1 13 9 36 2 1 12 11 15 14 39 2 1 13 10 19 17 40 2 1 14 3 16 12 41 2 1 16 4 18 14 44 2 1 17 5 21 13 45 2 1 18 2 20 16 46 2 1 22 20 23 24 61 25 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 12.8923 9.7942 9.7942 8.0622 15.9904 8.0622 2.866 2 12.3923 13.3923 11.5263 10.6603 14.2583 9.7942 10.6603 8.9282 15.1244 8.9282 14.2583 8.0622 15.1244 8.0622 8.9282 7.1962 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2.866 11.9539 13.8307 11.9248 11.1278 11.1972 13.7214 10.3312 10.8723 11.2708 8.9282 15.1244 8.9282 14.8783 14.2583 13.6383 7.8501 7.4516 14.5044 15.1244 15.7444 9.2573 7.5252 16.5273 8.6182 9.4651 9.2382 6.6592 6.1181 5.7196 6.5422 6.9407 5.252 4.8535 5.6762 6.0747 4.386 3.9875 4.8101 5.2087 3.52 3.1215 3.9441 4.3426 2.3291 4.134 3.5 6.5 5.5 5.5 0.5 -6.5 -5 5 5 5.5 5 5.5 5.5 4 5 5 4 6.5 3.5 4 2.5 2 2 1 0.5 -0.5 -1 -2 -2.5 -3.5 -4 -5 -5.5 4.5616 4.5616 5.975 5.975 4.69 5.81 5.81 3.4174 4.1077 5.62 5.62 3.38 6.5 7.12 6.5 4.0826 3.3923 4 3.38 4 6.81 5.19 5.19 1.4631 1.69 2.5369 2.31 1.0826 0.3923 -1.0826 -0.3923 -0.4174 -1.1077 -2.5826 -1.8923 -1.9174 -2.6077 -4.0826 -3.3923 -3.4174 -4.1077 -5.5826 -4.8923 -6.81 6 6 5 5 6 6 5 5 9 10 12 13 14 16 17 18 11 1 11 19 3 4 5 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C00000000000000000000001200000000000000240000000000000000000000001A00000800000D14A080020208000006008802A0D2080000000020000000080100004801101200010002400005C0000B0103C8E8EC8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-13-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-12-methyl-10-oxo-tridec-11-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-13-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-12-methyl-10-oxo-11-tridecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-13-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-[[(2<I>R</I>,3<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-12-methyl-10-oxotridec-11-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-13-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-12-methyl-10-oxotridec-11-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-13-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2R,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-12-methyl-10-oxidanylidene-tridec-11-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-13-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-10-keto-12-methyl-tridec-11-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H44O8/c1-16(12-20(28)10-8-6-4-5-7-9-11-23(29)30)13-21-25(32)24(31)19(15-33-21)14-22-26(34-22)17(2)18(3)27/h12,17-19,21-22,24-27,31-32H,4-11,13-15H2,1-3H3,(H,29,30)/b16-12+/t17-,18-,19-,21-,22+,24+,25-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRXJGZJQHHUGOH-YINQFVIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.30361836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H44O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)CCCCCCCCC(=O)O)C)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@H]1[C@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)CCCCCCCCC(=O)O)/C)[C@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.30361836 34 8 8 0 1 1 0 0 1 -1