16219598 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 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 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 1 1 1 1 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 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 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 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 34 35 35 35 36 36 36 37 37 37 39 39 39 40 40 40 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80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 24.5167 24.5167 21.9186 22.7846 25.3827 24.5167 26.2487 27.1147 27.9808 28.8468 23.6506 29.7128 13.2583 12.3923 14.1244 11.5263 14.9904 10.6603 15.8564 30.5788 9.7942 16.7224 8.9282 31.4449 17.5885 8.0622 18.4545 32.3109 7.1962 19.3205 33.1769 6.3301 20.1865 23.6506 34.0429 21.0526 5.4641 21.9186 34.909 4.5981 35.775 3.732 36.641 2.866 37.507 2 24.9842 25.7812 23.9797 26.6472 25.8502 26.7162 27.5133 28.3793 27.5822 28.4483 29.2453 23.1137 30.1113 29.3143 12.8598 13.6569 12.7908 11.9938 14.5229 13.7258 11.1278 11.9248 14.5919 15.3889 11.0588 10.2617 30.1803 30.9774 16.2549 15.4579 9.3957 10.1928 16.3239 17.121 9.3267 8.5297 31.8434 31.0463 17.987 17.1899 7.6636 8.4607 18.056 18.853 31.9124 32.7094 7.5947 6.7976 19.719 18.922 33.5754 32.7784 5.9316 6.7287 19.788 20.5851 22.7846 23.0401 23.4386 33.6444 34.4415 21.4511 20.654 5.8626 5.0656 35.3075 34.5104 4.1996 4.9966 25.0536 35.3765 36.1735 4.1306 3.3335 37.0395 36.2425 2.4675 3.2646 24.5167 37.197 38.044 37.817 2.31 1.4631 1.69 1.655 -1.345 -0.845 0.655 0.155 0.655 0.655 0.155 0.655 0.155 0.155 0.655 0.155 0.655 0.655 0.155 0.155 0.655 0.655 0.155 0.155 0.155 0.655 0.655 0.655 0.155 0.155 0.155 0.655 0.655 0.655 0.155 0.155 -0.845 0.155 0.655 0.655 0.155 0.655 0.155 0.155 0.655 0.655 0.155 0.155 0.655 -0.3199 -0.3199 0.965 1.13 1.13 -0.3199 -0.3199 1.13 1.13 -0.3199 -0.3199 -0.155 1.13 1.13 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 -0.3199 -0.3199 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 -0.3199 -0.3199 1.13 1.13 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -0.3199 -0.3199 1.275 -0.7373 -1.4276 -0.3199 -0.3199 1.13 1.13 1.13 1.13 1.13 1.13 -0.3199 -0.3199 1.965 -0.3199 -0.3199 1.13 1.13 1.13 1.13 -0.3199 -0.3199 -1.965 -0.3819 -0.155 0.6919 1.1919 0.965 0.1181 6 5 6 11 1 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3000000000000000000000000000000000000000000000000000000000000000001E0010080000083CE18006020002C0020008000110100000000000000000008108000002101200800004400005160090000198C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]tetracosanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-1,3-bis(oxidanyl)octadecan-2-yl]tetracosanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1R,2R)-2-hydroxy-1-methylol-heptadecyl]lignoceramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPLYVSYSBPLDOA-GYOJGHLZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 17.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.65294557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H85NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(CCCCCCCCCCCCCCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](CCCCCCCCCCCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 651.65294557 46 2 2 0 0 0 0 0 1 -1