59872507 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 12 10 37 2 1 11 2 9 13 42 3 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 8.8044 6.4463 8.9882 8.2183 6.8199 6.05 9.4721 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 12.2923 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 1.0982 1.1862 2.6925 2.4862 2.4862 2.6925 2.6928 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 2.2062 -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 5 3 3 7 8 11 22 36 10 42 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600802007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[(3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl 2-formamido-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-formamido-4-methylpentanoic acid 1-[(3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3<I>S</I>)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]tridecan-2-yl 2-formamido-4-methyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-formamido-4-methyl-valeric acid 1-[[(3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]dodecyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHLBNYSZXLDEJQ-OBZFIXDXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 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 2021.05.07 C29H53NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCC(CC1[C@@H](C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.39237379 35 4 1 3 0 0 0 0 1 -1