10462732 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 16 8 8 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 37 38 38 39 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 49 49 50 50 50 9 10 11 12 18 24 21 29 20 67 24 28 25 75 27 76 29 36 49 117 19 30 61 22 62 63 26 35 73 32 86 87 38 90 91 19 20 51 23 52 21 53 22 54 23 55 56 57 25 58 26 59 27 60 28 31 64 65 32 66 34 68 69 70 71 72 33 74 37 77 78 79 80 81 82 83 84 37 38 85 88 89 40 41 92 93 42 94 95 43 96 97 44 98 99 45 100 101 46 102 103 47 104 105 48 106 107 49 108 109 50 110 111 112 113 114 115 116 1 1 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 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 18 2 19 20 51 1 1 19 13 18 23 52 1 1 20 4 21 18 53 2 1 21 3 20 22 54 1 1 22 14 23 21 55 2 1 24 2 5 25 58 1 1 25 6 24 26 59 1 1 26 15 27 25 60 2 1 27 7 28 26 31 2 1 29 3 8 32 66 1 1 32 16 29 33 74 1 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 1.403 6.7746 5.0426 5.0426 5.0426 6.7746 3.1765 5.0426 2.269 0.5369 0.903 1.903 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 8.3312 6.5991 9.1972 5.7331 10.0632 4.8671 10.9292 4.001 11.7953 3.135 12.6613 7.3116 8.1776 5.3717 6.4455 6.3362 7.8527 8.2512 6.4455 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 7.9326 8.7297 6.2006 6.9976 9.5957 8.7987 6.1316 5.3346 9.6647 10.4617 4.4685 5.2656 11.3278 10.5307 4.3996 3.6025 11.3967 12.1938 2.7365 3.5335 12.9713 13.1982 12.3513 0 0.866 11.77 8.77 10.77 11.77 13.77 13.27 7.038 1.366 0.366 1.732 0 10.77 7.904 14.77 8.7701 4.4399 10.77 10.27 10.27 9.27 8.77 9.27 12.27 13.27 13.77 13.27 12.27 7.904 10.27 14.136 7.904 7.0379 10.77 15.27 6.172 6.1719 5.3059 1.366 0.866 0.866 1.366 1.366 0.866 0.866 1.366 1.366 0.866 0.866 1.366 11.08 9.96 9.96 8.96 8.3316 8.6874 9.3777 12.58 13.89 14.08 11.39 7.904 7.3671 12.3777 11.6874 8.4409 10.46 9.7951 9.7951 14.446 14.673 13.826 15.08 7.904 13.46 12.7331 7.4364 6.6394 10.2331 11.08 11.307 14.7331 15.58 15.807 5.635 8.7701 9.307 4.9074 5.7044 3.903 4.4399 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 0.8291 1.676 1.903 0.676 5 6 6 5 6 5 5 6 6 5 5 18 19 20 21 22 24 25 26 27 29 32 2 13 4 3 14 2 6 15 7 3 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 917 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 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 00000371F07FBC00400000000000000000000000000000000000344080000000000000000000001E00100800000C7CF18007020802C0068080002042003080080020200000088008000813100200C1002740000790009F0003F0F0AF0C0000000000000000008000140800A000000000000000 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-[[(2S,3R)-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;dodecyl hydrogen sulfate 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-[[(2S,3R)-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;sulfuric acid dodecyl ester 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-[[(2<I>S</I>,3<I>R</I>)-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;dodecyl hydrogen sulfate 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-[[(2S,3R)-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;dodecyl hydrogen sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-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;dodecyl hydrogen sulfate 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-[[(2S,3R)-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;sulfuric acid lauryl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H41N5O7.C12H26O4S/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;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2-12H2,1H3,(H,13,14,15)/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCGVWMIQIUWSBX-UIQTUGNFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.45577914 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H67N5O11S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 742.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCOS(=O)(=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 CCCCCCCCCCCCOS(=O)(=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)O[C@@H]3[C@@H](CC=C(O3)CN)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 272 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.45577914 50 11 11 0 0 0 0 0 2 -1