71750373 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 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 34 34 34 8 12 11 21 12 21 33 22 33 73 8 10 12 35 9 36 11 37 38 13 39 40 14 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 25 26 54 23 55 56 22 24 57 27 58 59 28 60 61 62 63 64 65 66 67 29 68 69 30 31 70 32 71 72 74 75 76 77 78 79 34 80 81 82 83 84 85 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 7 8 12 10 35 2 1 8 1 9 7 36 2 1 11 2 14 9 41 2 1 22 6 24 21 57 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 83 84 85 8.0191 10.3992 6.312 11.624 14.7112 13.0382 7.0191 8.0191 8.7262 6.312 9.6921 7.0191 5.3461 9.951 4.639 10.9169 3.673 11.1757 2.9659 12.1416 11.3652 12.0723 12.4004 11.8135 2 3.2247 13.3664 10.8475 13.6252 10.5887 10.1404 14.5911 13.7453 14.8499 6.4463 8.5919 8.9882 8.2183 6.8199 6.05 9.5317 4.8382 5.6081 9.3333 9.8969 5.1468 4.3769 11.5345 10.9709 3.1652 3.9351 10.5581 11.1217 3.5648 12.7593 12.1957 12.2327 11.7828 12.3464 12.4311 11.8675 1.8395 1.4011 2.1605 3.8236 3.3852 2.6259 13.984 13.4204 10.2487 13.0075 13.5711 13.1987 11.1876 10.4282 9.9898 9.702 9.702 10.5788 15.2088 14.6451 13.5848 14.2511 15.0104 15.4488 -0.1889 1.9665 -0.896 0.7418 2.6043 2.156 0.8111 0.8111 1.5182 1.5182 1.2594 -0.1889 1.2594 0.2935 1.9665 0.0347 1.7077 -0.9313 2.4148 -1.1901 1.7077 2.4148 -2.156 3.3807 2.156 3.3807 -2.4148 3.6396 -3.3807 4.6055 2.9324 -3.6396 2.8631 -4.6055 0.5739 0.5739 2.0802 1.8739 1.8739 2.0802 1.8583 0.9038 0.6975 0.2395 -0.3241 2.3221 2.5284 0.0887 0.6523 1.3521 1.1458 -0.9853 -1.5489 2.5753 -1.136 -0.5724 1.8159 -2.21 -2.7736 3.4348 3.9984 2.7549 1.9955 1.5571 3.2203 3.9796 3.5412 -2.3608 -1.7972 3.8 -3.4348 -3.9984 1.5571 4.766 5.2044 4.445 3.3709 2.494 2.494 -3.5855 -3.0219 3.462 -4.766 -5.2044 -4.445 5 6 5 6 7 8 11 22 10 9 2 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600802007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-[[(2S,3S)-3-(5-methylhexyl)-4-oxo-oxetan-2-yl]methyl]decyl] (2S)-2-formamido-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxo-2-oxetanyl]undecan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undecan-2-yl] (2<I>S</I>)-2-formamido-4-methylpentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]undecan-2-yl] (2S)-2-formamido-4-methylpentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxidanylidene-oxetan-2-yl]undecan-2-yl] (2S)-2-formamido-4-methyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-formamido-4-methyl-valeric acid [(1S)-1-[[(2S,3S)-4-keto-3-(5-methylhexyl)oxetan-2-yl]methyl]decyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H51NO5/c1-6-7-8-9-10-11-12-16-23(33-28(32)25(29-20-30)18-22(4)5)19-26-24(27(31)34-26)17-14-13-15-21(2)3/h20-26H,6-19H2,1-5H3,(H,29,30)/t23-,24-,25-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OEUAXSAKXHBBLW-CQJMVLFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.37672373 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H51NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC(CC1C(C(=O)O1)CCCCC(C)C)OC(=O)C(CC(C)C)NC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCC(C)C)OC(=O)[C@H](CC(C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.37672373 34 4 4 0 0 0 0 0 1 4