71751295 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 89 90 91 92 93 94 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 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 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 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 34 34 35 35 35 36 37 37 37 7 12 11 22 12 22 36 23 36 77 8 9 38 10 12 39 11 40 41 13 42 43 14 44 15 45 46 16 47 48 18 51 52 17 49 50 19 53 54 20 55 56 21 57 58 25 59 60 24 61 62 23 26 63 27 64 65 29 66 67 28 68 69 30 70 71 32 33 72 34 73 74 31 75 76 35 78 79 80 81 82 83 84 85 86 87 88 37 89 90 91 92 93 94 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 1 1 1 1 1 1 7 1 9 8 38 2 1 8 7 12 10 39 2 1 11 2 14 9 44 2 1 23 6 26 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 83 84 85 86 87 88 89 90 91 92 93 94 9.6921 12.0723 7.985 13.297 16.3843 14.7112 9.6921 8.6921 10.3992 7.985 11.3652 8.6921 7.0191 11.624 6.312 12.5899 12.8487 5.3461 13.8147 4.639 14.0735 13.0382 13.7453 15.0394 3.673 13.4865 15.2982 12.5206 2.9659 16.2641 16.523 12.2617 11.8135 2 17.4889 15.4183 17.7477 10.2649 8.1193 10.6613 9.8914 8.4929 7.723 11.964 6.5112 7.2811 11.0063 11.5699 13.2075 12.6439 6.8199 6.05 12.2311 12.7947 4.8382 5.6081 14.4323 13.8687 5.1468 4.3769 13.4558 14.0194 13.9058 15.657 15.0934 3.1652 3.9351 14.1041 13.5405 14.6806 15.2442 11.9217 3.4738 2.7039 16.8818 16.3182 14.8717 15.9053 16.4689 12.8606 12.1013 11.6629 11.375 11.375 12.2519 1.8395 1.4011 2.1605 18.1065 17.5429 15.2579 17.1488 17.9082 18.3466 0.4235 2.5789 -0.2836 1.3542 3.2167 2.7684 1.4235 1.4235 2.1306 2.1306 1.8718 0.4235 1.8718 0.9059 2.5789 0.647 -0.3189 2.3201 -0.5777 3.0272 -1.5436 2.3201 3.0272 -1.8024 2.7684 3.9931 -2.7684 4.2519 3.4755 -3.0272 -3.9931 5.2179 3.5448 3.2167 -4.2519 3.4755 -5.2179 1.1862 1.1862 2.6925 2.4862 2.4862 2.6925 1.7113 1.5162 1.3099 0.8518 0.2882 0.7011 1.2647 2.9345 3.1408 -0.3729 -0.9365 1.9645 1.7582 -0.5237 0.0399 3.3828 3.5891 -1.5977 -2.1613 2.4283 -1.7484 -1.1848 2.4128 2.2065 4.0472 4.6108 -2.8224 -3.386 4.4124 3.8311 4.0374 -2.9732 -2.4096 2.1695 -4.0472 -4.6108 5.3783 5.8167 5.0574 3.9832 3.1064 3.1064 3.8155 3.0562 2.6178 -4.1979 -3.6343 4.0744 -5.3783 -5.8167 -5.0574 6 5 5 6 7 8 11 23 9 10 2 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 608 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 25 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-octyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (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-octyl-4-oxo-2-oxetanyl]tridecan-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-octyl-4-oxooxetan-2-yl]tridecan-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-octyl-4-oxooxetan-2-yl]tridecan-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-octyl-4-oxidanylidene-oxetan-2-yl]tridecan-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-octyl-oxetan-2-yl]methyl]dodecyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H57NO5/c1-5-7-9-11-13-14-15-16-18-20-26(36-31(35)28(32-24-33)22-25(3)4)23-29-27(30(34)37-29)21-19-17-12-10-8-6-2/h24-29H,5-23H2,1-4H3,(H,32,33)/t26-,27-,28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QYVBRBCSILZWFP-DZUOILHNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.42367392 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H57NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCCCC)OC(=O)C(CC(C)C)NC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCCCC)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 2021.10.14 523.42367392 37 4 4 0 0 0 0 0 1 4