49835692 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 8 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 30 31 32 32 32 33 33 34 34 35 35 35 36 37 37 37 37 38 38 39 39 40 40 40 41 41 41 42 42 43 43 44 44 17 23 19 28 20 61 23 27 25 67 26 70 28 34 31 33 95 18 31 55 21 58 59 24 35 66 29 77 78 38 39 89 43 44 94 42 96 97 18 20 45 22 46 20 21 47 48 22 49 50 51 25 52 25 26 53 54 27 30 56 57 29 60 32 62 63 64 65 33 36 68 69 42 71 36 38 72 73 74 75 39 40 41 76 79 80 81 82 43 83 84 44 85 86 87 88 90 91 92 93 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 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 17 1 18 20 45 1 1 18 10 17 22 46 1 1 19 2 20 21 47 1 1 20 3 19 17 48 2 1 21 11 22 19 49 2 1 23 1 4 25 52 1 1 24 12 26 25 53 2 1 25 5 23 24 54 1 1 26 6 27 24 30 2 1 28 2 7 29 60 1 1 29 13 28 32 62 1 1 33 9 42 31 71 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 95 96 97 7.7331 9.4651 9.4651 9.4651 7.7331 11.3312 9.4652 5.135 4.269 6.001 7.2332 9.4651 11.4651 9.9652 10.9652 2.5369 7.7331 6.8671 8.5991 8.5991 7.7331 6.8671 8.5991 9.4651 8.5991 10.3312 10.3312 9.9652 10.9651 10.8312 5.135 11.4651 4.269 9.9652 8.5991 10.9652 9.9652 9.4652 9.4652 9.4652 10.9652 3.403 9.9652 11.4652 7.1962 6.3301 8.5991 8.5991 8.1715 6.2565 6.655 8.0622 10.0021 8.5991 6.001 10.5432 10.9417 6.6131 7.5431 10.2752 10.0021 11.5851 11.3681 11.1412 10.2942 10.0021 7.1962 11.9401 11.9401 11.6412 4.8059 8.9091 8.0622 8.2891 11.2752 10.2752 12.0851 11.1551 8.9902 8.9902 8.9902 8.9902 8.9902 8.9902 11.5478 10.8575 3.0044 3.8015 10.5852 9.3826 10.0729 11.9402 11.9402 11.2752 3.732 2 2.5369 3.9156 0.9156 2.9156 3.9156 5.9156 5.4156 -0.8165 1.4156 3.9156 2.9156 0.0495 6.9156 0.9156 -3.4146 -6.8786 2.9156 2.9156 2.4156 1.4156 2.4156 0.9156 1.4156 4.4156 5.9156 5.4156 5.4156 4.4156 0.0496 0.0495 6.2816 2.4156 -0.8165 2.9156 -1.6825 7.4156 -1.6824 -5.1466 -2.5485 -4.2806 -6.0126 -5.1466 2.4156 -6.8786 -6.0126 3.2256 2.1056 0.7956 3.0356 0.4772 1.5232 0.833 4.7256 6.2256 6.0356 3.5356 3.833 4.5232 0.0495 -0.4874 0.5865 2.6056 0.0495 5.9716 6.8185 6.5916 7.2256 5.6056 -1.215 -0.4179 5.9525 3.2256 7.9525 7.7256 6.8786 -2.2194 -4.6097 0.9156 1.4525 -2.15 -2.9471 -3.882 -4.6791 -5.6141 -6.4112 -4.9345 -4.536 1.9406 1.9406 -3.4145 -7.0907 -7.4892 -6.4111 -5.6141 -7.4156 4.2256 2.6056 3.5356 6 5 6 5 5 6 5 6 5 6 6 6 17 18 19 20 21 23 24 25 26 28 29 33 1 10 2 3 11 1 12 5 6 2 13 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC000000000000000000000000000000000000003C4881000000000000000000001E00100800000D7CF18007020802C0060088002152100280080020200000088148000813100A00C1002740000796009F0003F0700F0E0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(4-piperidylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(4-piperidinylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)-2-oxanyl]oxy]-3-hydroxycyclohexyl]-2-hydroxypropanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-3-amino-<I>N</I>-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-amino-4-[[(2<I>S</I>,3<I>R</I>)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-2-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-azanyl-N-[(1R,2S,3S,4R,5S)-5-azanyl-4-[[(2S,3R)-3-azanyl-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-2-oxidanyl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(4-piperidylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H53N7O9/c1-28(40)13-41-27(21(38)24(28)32-2)44-23-18(35-25(39)19(36)10-29)9-17(31)22(20(23)37)43-26-16(30)4-3-15(42-26)12-34-11-14-5-7-33-8-6-14/h3,14,16-24,26-27,32-34,36-38,40H,4-13,29-31H2,1-2H3,(H,35,39)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26-,27-,28+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IWZLHDJFRKOWSG-SSCABTRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.39047629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H53N7O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCC4CCNCC4)N)N)NC(=O)C(CN)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCC4CCNCC4)N)N)NC(=O)[C@H](CN)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 261 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.39047629 44 12 12 0 0 0 0 0 1 -1