70407771 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 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 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 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 27 27 28 29 29 29 30 30 30 31 32 33 33 34 34 35 35 36 37 37 37 38 38 38 41 41 42 42 25 26 31 63 32 64 39 40 41 71 42 72 43 73 44 74 43 44 21 29 47 22 30 48 33 39 59 34 40 60 37 43 69 38 44 70 20 21 25 22 26 27 28 24 25 31 26 32 28 45 46 33 49 50 34 51 52 35 36 53 54 55 56 36 57 58 39 41 61 40 42 62 65 66 67 68 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 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 37 17 41 39 61 2 1 38 18 42 40 62 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 4.666 4.666 2.9176 2.9176 7.2399 7.2399 10.7038 10.7038 9.8089 9.8089 10.6922 10.6922 6.4144 6.4144 8.1232 8.1232 8.9603 8.9603 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.9719 8.9719 8.1117 8.1117 9.8436 9.8436 9.8205 9.8205 7.8678 7.8678 5.874 5.874 7.4934 7.8839 7.8839 7.4934 7.0443 6.6538 6.6538 7.0443 1.4643 1.4643 8.6637 8.6637 9.5052 9.5052 2.3843 2.3843 9.4506 10.2476 10.2476 9.4506 8.4198 8.4198 11.2443 11.2443 10.3422 10.3422 2 -2 2.0346 -2.0346 5.5444 -5.5444 5.5844 -5.5844 8.0742 -8.0742 6.5844 -6.5844 2.0346 -2.0346 4.0545 -4.0545 6.5643 -6.5643 0.5 -0.5 1.0347 -1.0347 0.5 -0.5 1 -1 0.5208 -0.5208 2.5446 -2.5446 1.0347 -1.0347 3.5445 -3.5445 0.5208 -0.5208 5.5644 -5.5644 5.0544 -5.0544 5.0744 -5.0744 7.0743 -7.0743 0.8329 -0.8329 2.3384 -2.3384 1.9645 2.6593 -2.6593 -1.9645 4.1246 3.4298 -3.4298 -4.1246 0.8329 -0.8329 3.7507 -3.7507 5.8806 -5.8806 2.3508 -2.3508 4.5949 4.6041 -4.6041 -4.5949 6.8681 -6.8681 5.2807 -5.2807 8.3904 -8.3904 8 8 8 8 8 8 8 8 8 8 8 8 5 6 19 19 20 21 22 23 23 24 27 31 32 35 37 38 20 21 22 27 28 24 31 32 28 35 36 36 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 996 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 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBC000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C2CE1980630CE82C002008802A55258008200002522000888818E6CC90A763EC294B39471C866F611D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-1-oxopropyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-1-[2-[[4-[2-[[(2<I>S</I>)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-oxidanyl-propanoyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethylamino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-2-keto-1-methylol-ethyl]carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H,43,44)/t13-,14-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GVKCNMOPSPSDCW-KBPBESRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 618.19217041 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30N6O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 618.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCCNC(=O)C(CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)C(CO)NC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCCNC(=O)[C@H](CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)[C@H](CO)NC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 618.19217041 44 2 2 0 0 0 0 0 1 -1