62770 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 15 17 40 1 1 14 4 16 15 25 2 1 19 2 20 3 45 2 1 21 12 20 22 48 1 1 22 5 21 23 49 1 1 23 3 29 22 50 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 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 6 6 8 8 8 5 6 6 6 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C000400000000000000000000000000000000003460C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7<I>S</I>,9<I>S</I>)-9-acetyl-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-7-[(2R,4S,5S,6S)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-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 1.0.6 InChI iupac.org 2021.10.14 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-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUGHGUXZJWAIAS-QQYBVWGSSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.1558238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30ClNO10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.1558238 39 6 6 0 0 0 0 0 2 -1