69537646 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 8 8 8 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 34 35 35 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 15 21 18 26 17 66 21 25 22 74 24 75 26 33 49 118 49 16 27 60 19 61 62 23 32 72 29 85 86 35 89 90 16 17 50 20 51 18 52 19 53 20 54 55 56 22 57 23 58 24 59 25 28 63 64 29 65 31 67 68 69 70 71 30 73 34 76 77 78 79 80 81 82 83 34 35 84 87 88 37 38 91 92 39 93 94 40 95 96 41 97 98 42 99 100 43 101 102 44 103 104 45 105 106 46 107 108 47 109 110 48 111 112 49 113 114 115 116 117 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 15 1 16 17 50 1 1 16 10 15 20 51 1 1 17 3 18 15 52 2 1 18 2 17 19 53 1 1 19 11 20 18 54 2 1 21 1 4 22 57 1 1 22 5 21 23 58 1 1 23 12 24 22 59 2 1 24 6 25 23 28 2 1 26 2 7 29 65 3 1 29 13 26 30 73 3 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 6.7746 5.0426 5.0426 5.0426 6.7746 3.1765 5.0426 0.5369 1.403 8.5067 7.2747 5.0426 3.0426 4.5426 6.7746 7.6406 5.9086 5.9086 6.7746 7.6406 5.9086 5.9086 5.0426 4.1765 4.1765 4.5427 9.3727 3.6765 3.5426 3.0426 10.2387 5.9086 4.5426 3.5427 5.0426 7.4651 6.5991 8.3312 5.7331 9.1972 4.8671 10.0632 4.001 10.9292 3.135 11.7953 2.269 12.6613 1.403 7.3116 8.1776 5.9086 5.9086 6.3362 7.8527 8.2512 5.9086 5.9086 4.5056 8.5067 7.8946 6.9647 3.566 3.9645 4.2326 4.5056 8.9742 9.7712 4.2135 3.3665 3.1396 4.5056 2.9226 7.3116 2.8665 2.5676 2.5677 10.5487 10.7757 9.9287 6.2186 6.4455 5.5986 3.2327 2.4226 3.3526 5.5175 5.5175 4.8526 3.9226 7.8637 7.0666 6.2006 6.9976 7.9326 8.7297 6.1316 5.3346 9.5957 8.7987 4.4685 5.2656 9.6647 10.4617 4.3996 3.6025 11.3278 10.5307 2.7365 3.5335 11.3967 12.1938 2.6675 1.8705 12.9713 13.1982 12.3513 0 7.8671 4.8671 6.8671 7.8671 9.8671 9.3671 3.135 15.404 13.904 6.8671 4.0011 10.8671 4.8671 0.5369 6.8671 6.3671 6.3671 5.3671 4.8671 5.3671 8.3671 9.3671 9.8671 9.3671 8.3671 4.001 6.3671 10.2331 4.001 3.135 6.8671 11.3671 2.269 2.2689 1.403 15.404 14.904 14.904 15.404 15.404 14.904 14.904 15.404 15.404 14.904 14.904 15.404 15.404 14.904 7.1771 6.0571 6.9871 4.7471 4.4286 4.7844 5.4747 7.7471 9.9871 10.1771 7.4871 4.001 3.4641 8.4747 7.7844 4.5379 6.5571 5.8921 5.8921 10.5431 10.77 9.9231 11.1771 4.001 9.5571 8.8301 3.5335 2.7364 6.3301 7.1771 7.404 10.8301 11.6771 11.904 1.732 4.8671 5.4041 1.0044 1.8015 0 0.5369 15.8789 15.8789 14.4291 14.4291 14.4291 14.4291 15.8789 15.8789 15.8789 15.8789 14.4291 14.4291 14.4291 14.4291 15.8789 15.8789 15.8789 15.8789 14.4291 14.4291 14.4291 14.4291 15.8789 15.8789 14.8671 15.714 15.9409 15.094 5 6 6 5 6 5 5 6 6 3 3 15 16 17 18 19 21 22 23 24 26 29 1 10 3 2 11 1 5 12 6 2 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 828 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBC00000000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C00600880020D2080080080020200000088108000813101200C1002740000790009F0003F8F8AF8C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;tetradecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;myristic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H41N5O7.C14H28O2/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2-13H2,1H3,(H,15,16)/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZYPFZNPUMVROMP-YOCZUHLISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 703.50952880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H69N5O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 703.50952880 49 11 9 2 0 0 0 0 2 -1