71449942 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 22 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 20 34 72 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 22 53 54 25 55 56 21 23 57 24 58 59 27 28 60 26 61 62 30 63 64 29 65 66 32 67 68 69 70 71 31 73 74 75 76 77 33 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 9 8 36 2 1 8 7 12 10 37 2 1 11 2 13 9 42 2 1 20 6 21 23 57 1 1 23 20 27 28 60 1 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 12.0723 11.3652 12.4004 11.8135 13.3664 2.9659 13.6252 12.5206 10.8475 14.5911 2 14.8499 12.2617 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 12.2327 11.7828 12.3464 11.653 13.984 13.4204 3.4738 2.7039 13.0075 13.5711 12.8762 13.0825 11.008 10.2487 10.6871 13.1987 15.2088 14.6451 1.8395 1.4011 2.1605 14.2323 14.7959 12.8606 12.1013 11.6629 16.4335 15.8699 13.5848 15.4758 16.2351 16.6735 0.1994 2.3548 -0.5077 1.13 2.9925 2.5442 1.1994 1.1994 1.9065 1.9065 1.6476 0.1994 0.6817 1.6476 0.4229 2.3548 -0.543 -0.8018 2.0959 2.803 2.0959 -1.7678 3.769 -2.0266 2.803 -2.9925 4.4761 4.0278 -3.2513 2.5442 -4.2173 5.442 -4.4761 3.2513 -5.442 0.9621 0.9621 2.4684 2.2621 2.2621 2.4684 2.2465 0.6277 0.0641 1.292 1.0857 0.4769 1.0405 2.7104 2.9167 -0.5971 -1.1607 -0.7478 -0.1842 1.7403 1.534 2.2042 -1.8218 -2.3854 4.3678 -1.9726 -1.409 3.1587 3.365 -3.0466 -3.6102 3.9682 4.7381 4.6267 4.1883 3.4289 1.9454 -3.1973 -2.6337 3.1431 2.3838 1.9454 -4.2713 -4.8349 5.6025 6.0409 5.2815 -4.422 -3.8584 3.8502 -5.6025 -6.0409 -5.2815 6 5 5 5 6 7 8 11 20 23 9 10 2 6 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 581 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 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2R,3R)-2-formamido-3-methyl-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-formamido-3-methylpentanoic acid [(2S)-1-[(2S,3S)-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>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2<I>R</I>,3<I>R</I>)-2-formamido-3-methylpentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R,3R)-2-formamido-3-methylpentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[(2S,3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]tridecan-2-yl] (2R,3R)-2-formamido-3-methyl-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-formamido-3-methyl-valeric acid [(1S)-1-[[(2S,3S)-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/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t23-,24+,25+,26+,27-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CBHKWVNFZKJLIS-NNRJALBFSA-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(C(C)CC)NC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@@H]([C@H](C)CC)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 5 5 0 0 0 0 0 1 -1