59434866 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 88 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 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 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 23 24 24 24 25 25 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 34 35 35 35 7 12 11 21 12 21 34 22 34 74 8 9 36 10 12 37 11 38 39 14 40 41 13 42 15 43 44 16 45 46 17 47 48 19 49 50 18 51 52 20 53 54 24 55 56 23 57 58 22 25 59 26 60 61 29 62 63 27 64 65 28 66 67 31 32 68 30 69 70 71 72 73 33 75 76 77 78 79 80 81 82 35 83 84 85 86 87 88 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 7 1 8 9 36 3 1 8 7 10 12 37 1 1 11 2 9 13 42 1 1 22 6 21 25 59 3 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 88 8.0191 10.3992 6.312 11.624 14.7112 13.0382 8.0191 7.0191 8.7262 6.312 9.6921 7.0191 9.951 5.3461 10.9169 4.639 11.1757 12.1416 3.673 12.4004 11.3652 12.0723 13.3664 2.9659 11.8135 13.6252 10.8475 14.5911 2 14.8499 10.5887 10.1404 15.8159 13.7453 16.0747 8.5919 6.4463 8.9882 8.2183 6.8199 6.05 9.5317 9.3333 9.8969 4.8382 5.6081 11.5345 10.9709 5.1468 4.3769 10.5581 11.1217 12.7593 12.1957 3.1652 3.9351 11.7828 12.3464 12.2327 13.984 13.4204 3.4738 2.7039 12.4311 11.8675 13.0075 13.5711 10.2487 15.2088 14.6451 1.8395 1.4011 2.1605 13.1987 14.2323 14.7959 11.1876 10.4282 9.9898 9.702 9.702 10.5788 16.4335 15.8699 13.5848 15.4758 16.2351 16.6735 0.4235 2.5789 -0.2836 1.3542 3.2167 2.7684 1.4235 1.4235 2.1306 2.1306 1.8718 0.4235 0.9059 1.8718 0.647 2.5789 -0.3189 -0.5777 2.3201 -1.5436 2.3201 3.0272 -1.8024 3.0272 3.9931 -2.7684 4.2519 -3.0272 2.7684 -3.9931 5.2179 3.5448 -4.2519 3.4755 -5.2179 1.1862 1.1862 2.6925 2.4862 2.4862 2.6925 2.4707 0.8518 0.2882 1.5162 1.3099 0.7011 1.2647 2.9345 3.1408 -0.3729 -0.9365 -0.5237 0.0399 1.9645 1.7582 -1.5977 -2.1613 2.4283 -1.7484 -1.1848 3.3828 3.5891 4.0472 4.6108 -2.8224 -3.386 4.4124 -2.9732 -2.4096 3.3672 2.6079 2.1695 2.1695 -4.0472 -4.6108 5.3783 5.8167 5.0574 3.9832 3.1064 3.1064 -4.1979 -3.6343 4.0744 -5.3783 -5.8167 -5.0574 3 6 6 3 7 8 11 22 9 10 2 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600802007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-[[(3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] 2-formamido-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-4-methylpentanoic acid [(2R)-1-[(3R)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-1-[(3<I>R</I>)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-[(3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-[(3R)-3-hexyl-4-oxidanylidene-oxetan-2-yl]tridecan-2-yl] 2-formamido-4-methyl-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-4-methyl-valeric acid [(1R)-1-[[(3R)-3-hexyl-4-keto-oxetan-2-yl]methyl]dodecyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26?,27?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AHLBNYSZXLDEJQ-BINWOUKTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.39237379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H53NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC[C@H](CC1[C@H](C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.39237379 35 4 2 2 0 0 0 0 1 -1