71458949 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 21 21 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 7 12 11 22 12 22 33 25 33 73 8 9 34 10 12 35 11 36 37 14 38 39 13 40 15 41 42 16 43 44 17 45 46 19 47 48 18 49 50 20 51 52 23 53 54 21 55 56 24 57 58 25 27 59 60 26 61 62 28 63 29 64 65 66 67 68 31 69 70 30 71 72 32 74 75 76 77 78 79 80 81 82 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 7 1 9 8 34 2 1 8 7 12 10 35 2 1 11 2 13 9 40 2 1 25 6 28 22 63 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 79 80 81 82 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 13.3664 11.3652 2.9659 13.6252 12.0723 14.5911 2 11.8135 14.8499 15.8159 12.5206 16.0747 13.7453 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 13.984 13.4204 3.4738 2.7039 13.0075 13.5711 12.2327 15.2088 14.6451 1.8395 1.4011 2.1605 11.4578 11.2515 14.2323 14.7959 13.1987 16.4335 15.8699 12.959 12.959 12.0822 15.4758 16.2351 16.6735 13.5848 0.6823 2.8377 -0.0248 1.613 3.4755 3.0272 1.6823 1.6823 2.3894 2.3894 2.1306 0.6823 1.1647 2.1306 0.9059 2.8377 -0.0601 -0.3189 2.5789 -1.2848 -1.5436 2.5789 3.286 -2.5096 3.286 -2.7684 3.0272 4.2519 -3.7343 -3.9931 4.959 -4.959 3.7343 1.4451 1.4451 2.9513 2.745 2.745 2.9513 2.7295 1.1106 0.547 1.775 1.5687 0.9599 1.5235 3.1933 3.3996 -0.1141 -0.6777 -0.2648 0.2988 2.2233 2.017 -1.3388 -1.9024 -1.4896 -0.926 3.6416 3.8479 -2.5636 -3.1272 2.6871 -2.7143 -2.1507 3.6261 2.8667 2.4283 4.7598 3.9899 -3.7883 -4.3519 2.4283 -3.9391 -3.3755 4.5206 5.3974 5.3974 -5.1195 -5.5579 -4.7986 4.3332 6 5 5 6 7 8 11 25 9 10 2 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 539 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600002007000005360010000188ECECCE00000000000000000000000000000000000000000000 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] (2S)-2-formamidobutanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-formamidobutanoic 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>S</I>)-2-formamidobutanoate 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] (2S)-2-formamidobutanoate 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] (2S)-2-formamidobutanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-formamidobutyric 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/C27H49NO5/c1-4-7-9-11-12-13-14-15-16-18-22(32-27(31)24(6-3)28-21-29)20-25-23(26(30)33-25)19-17-10-8-5-2/h21-25H,4-20H2,1-3H3,(H,28,29)/t22-,23-,24-,25-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BVSOZFRPCXSKKE-QORCZRPOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.36107366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H49NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)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](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 2021.05.07 467.36107366 33 4 4 0 0 0 0 0 1 -1