16211935 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 17 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 29 30 30 30 31 32 33 33 34 35 36 36 37 37 38 39 39 39 69 13 19 19 23 14 51 22 60 24 61 26 62 25 31 32 35 39 21 55 56 15 17 40 15 16 25 41 42 18 43 44 18 24 26 20 45 21 46 47 22 48 23 49 29 50 27 30 28 28 31 32 52 53 54 57 58 59 33 34 34 35 36 37 38 63 38 64 65 66 67 68 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 13 2 17 15 40 2 1 14 4 15 16 25 1 1 19 2 3 20 45 1 1 21 12 22 20 48 2 1 22 5 23 21 49 2 1 23 3 22 29 50 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 4.4351 4.001 2.269 5.2925 0.5369 4.8878 8.3748 5.8058 5.7143 9.2616 6.5769 2.269 4.8671 5.7791 4.8711 6.671 5.7711 6.6429 3.135 3.135 2.269 1.403 1.403 5.7596 6.2924 7.5031 6.6198 7.4915 0.5369 7.2923 6.5917 8.3956 7.4835 8.3916 7.4543 9.3333 8.3833 9.3291 6.5538 4.3307 4.2598 4.6643 6.8957 7.2788 3.135 3.3471 3.7456 2.8059 1.403 1.403 4.6726 0.8469 0 0.2269 1.732 2.8059 7.3018 7.9122 7.2827 0 4.8807 8.382 9.8702 8.3737 9.8636 7.1736 6.5395 5.934 5.4351 0 6.3339 6.3339 3.4083 4.3339 7.8411 5.8813 2.5501 9.3822 7.3885 11.0049 3.3339 5.8339 4.2819 4.7923 4.82 6.3512 5.8613 5.8339 4.8339 4.3339 4.8339 5.8339 7.3512 3.4237 6.3713 7.8611 7.3712 6.3339 3.4391 8.9024 7.8885 9.4405 8.9302 10.5251 9.469 11.0856 10.554 12.0047 5.5229 4.896 4.2078 4.2422 4.9426 6.4539 4.2513 4.9416 4.0239 4.2139 6.4539 3.3987 6.8708 6.6439 5.797 3.0239 3.0239 2.8192 3.4487 4.059 4.6439 8.4611 5.2614 9.159 11.7055 10.8681 12.019 12.6245 11.9903 0 5 5 8 8 8 6 5 5 5 8 8 8 8 8 8 8 8 8 13 14 17 17 18 19 21 22 23 24 26 27 33 33 34 35 36 37 2 4 18 24 26 2 12 5 29 27 28 28 34 35 36 37 38 38 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 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E07A3C000400000000000000000000000000000000003460C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (7<I>R</I>,9<I>R</I>)-9-acetyl-7-[(2<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-7-[(2S,4R,5R,6R)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GUGHGUXZJWAIAS-YCPWTVMKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.1558238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H30ClNO10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.1558238 39 6 6 0 0 0 0 0 2 -1