69537676 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 15 21 18 26 17 64 21 25 22 72 24 73 26 33 47 112 47 16 27 58 19 59 60 23 32 70 29 83 84 35 87 88 16 17 48 20 49 18 50 19 51 20 52 53 54 22 55 23 56 24 57 25 28 61 62 29 63 31 65 66 67 68 69 30 71 34 74 75 76 77 78 79 80 81 34 35 82 85 86 37 38 89 90 39 91 92 40 93 94 41 95 96 42 97 98 43 99 100 44 101 102 45 103 104 46 105 106 47 107 108 109 110 111 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 15 1 16 17 48 1 1 16 10 15 20 49 1 1 17 3 18 15 50 2 1 18 2 17 19 51 1 1 19 11 20 18 52 2 1 21 1 4 22 55 1 1 22 5 21 23 56 1 1 23 12 24 22 57 2 1 24 6 25 23 28 2 1 26 2 7 29 63 3 1 29 13 26 30 71 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 5.9086 4.1765 4.1765 4.1765 5.9086 2.3105 4.1765 0.5369 1.403 7.6406 6.4087 4.1765 2.1765 3.6765 5.9086 6.7746 5.0426 5.0426 5.9086 6.7746 5.0426 5.0426 4.1765 3.3105 3.3105 3.6766 8.5067 2.8105 2.6766 2.1766 9.3727 5.0426 3.6765 2.6766 4.1765 6.5991 5.7331 7.4651 4.8671 8.3312 4.001 9.1972 3.135 10.0632 2.269 10.9292 1.403 6.4455 7.3116 5.0426 5.0426 5.4702 6.9867 7.3852 5.0426 5.0426 3.6396 7.6406 7.0286 6.0986 2.6999 3.0985 3.3666 3.6396 8.1081 8.9052 3.3474 2.5005 2.2736 3.6396 2.0566 6.4455 2.0005 1.7016 1.7016 9.6827 9.9096 9.0627 5.3526 5.5795 4.7326 2.3666 1.5565 2.4866 4.6515 4.6515 3.9865 3.0565 6.2006 6.9976 6.1316 5.3346 7.8637 7.0666 4.4685 5.2656 7.9326 8.7297 4.3996 3.6025 9.5957 8.7987 2.7365 3.5335 9.6647 10.4617 2.6675 1.8705 11.2392 11.4662 10.6192 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 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 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 2019.06.18 805 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 18 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;dodecanoic 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;dodecanoic 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;dodecanoic 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;dodecanoic 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;dodecanoic 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;lauric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H41N5O7.C12H24O2/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/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2-11H2,1H3,(H,13,14)/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 FDDWRQBKVZOOAO-YOCZUHLISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.47822867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H65N5O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=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 CCCCCCCCCCCC(=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 2021.05.07 675.47822867 47 11 9 2 0 0 0 0 2 -1