5476683 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 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 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 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 25 26 26 27 28 28 28 29 30 30 30 31 32 32 33 34 35 35 36 36 37 38 38 38 12 18 18 22 13 50 21 59 23 24 25 31 63 34 38 19 54 55 29 60 61 14 16 39 14 15 24 40 41 17 42 43 17 23 25 20 44 20 21 45 46 47 22 48 28 49 26 30 27 27 29 31 51 52 53 32 56 57 58 33 33 34 35 36 37 62 37 64 65 66 67 68 1 1 1 1 1 1 1 1 2 2 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 12 1 14 16 39 3 1 13 3 14 15 24 3 1 18 1 2 20 44 3 1 19 10 20 21 45 3 1 21 4 19 22 48 3 1 22 2 21 28 49 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 6.001 4.269 7.3305 2.5369 6.9387 7.8438 10.4861 11.3125 8.652 4.269 7.8255 6.8671 7.8171 6.8712 8.7461 7.8088 8.7168 5.135 4.269 5.135 3.403 3.403 7.8048 8.3304 9.6087 8.7088 9.5806 2.5369 8.6973 9.3303 10.4408 9.5575 10.4292 9.5294 11.3333 10.4212 11.3293 8.6289 6.8683 6.26 6.6644 8.9708 9.3539 5.135 4.8059 5.3471 5.7456 3.403 3.403 6.7106 2.8469 2 2.2269 3.732 4.8059 9.3398 9.9502 9.3207 2 7.8184 7.2922 11.8702 11.8458 10.4117 11.8638 9.2487 8.6146 8.009 -0.8901 -0.8901 -3.8803 -2.8901 0.6904 -4.7385 -1.3033 0.2378 3.7388 -3.8901 2.1976 -1.3901 -3.0066 -2.4751 -2.4462 -0.8512 -1.3616 -1.3901 -2.8901 -2.3901 -2.3901 -1.3901 0.1904 -3.8649 -0.8234 0.7078 0.2178 -0.8901 1.7077 -3.8494 0.7278 2.2177 1.7277 3.2589 2.2451 3.797 3.2867 4.7385 -0.7701 -2.3713 -3.0596 -3.024 -2.3236 -0.7701 -3.2001 -2.9727 -2.2824 -3.0101 -0.7701 -3.8898 -0.3531 -0.5801 -1.427 -4.2001 -4.2001 -4.4694 -3.8399 -3.2295 -2.5801 2.8176 1.8815 1.9351 0.554 4.417 3.6008 4.7528 5.3583 4.7242 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 12 13 18 19 21 22 26 26 27 29 31 32 32 33 34 35 36 1 3 1 10 4 28 27 29 31 32 33 33 34 35 36 37 37 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000346081020000000000C15000001E00100800000C7CF1980732CEC04006008802A4524002820800242000088881464CC81F363E86B59BA271E067F0190FF947FFFEFDEEC0400340001A00008080068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-11-amino-1-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-3,6-dihydroxy-10-methoxy-2,4-dihydro-1H-tetracene-5,12-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-11-amino-1-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-3,6-dihydroxy-10-methoxy-2,4-dihydro-1H-tetracene-5,12-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-11-amino-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,6-dihydroxy-10-methoxy-2,4-dihydro-1<I>H</I>-tetracene-5,12-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-11-amino-1-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-3,6-dihydroxy-10-methoxy-2,4-dihydro-1H-tetracene-5,12-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 11-azanyl-1-(4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl)oxy-3-ethanoyl-10-methoxy-3,6-bis(oxidanyl)-2,4-dihydro-1H-tetracene-5,12-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-acetyl-11-amino-1-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-3,6-dihydroxy-10-methoxy-2,4-dihydro-1H-tetracene-5,12-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,31-32,35H,7-9,28-29H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IJKBFKGHBSORFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.19513054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H30N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(CC(O1)OC2CC(CC3=C2C(=O)C4=C(C5=C(C=CC=C5OC)C(=C4C3=O)O)N)(C(=O)C)O)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(CC(O1)OC2CC(CC3=C2C(=O)C4=C(C5=C(C=CC=C5OC)C(=C4C3=O)O)N)(C(=O)C)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 192 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.19513054 38 6 0 6 0 0 0 0 1 -1