151582 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 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 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 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 27 27 28 28 28 29 30 31 31 32 33 33 34 34 35 35 36 11 17 17 21 12 48 20 57 22 58 24 59 23 29 30 19 52 53 13 15 37 13 14 23 38 39 16 40 41 16 22 24 18 42 19 43 44 20 45 21 46 27 47 25 28 26 26 29 30 49 50 51 54 55 56 31 32 32 33 34 35 60 36 61 36 62 63 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 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 1 2 2 1 1 1 1 2 1 1 11 1 15 13 37 2 1 12 3 13 14 23 1 1 17 1 18 2 42 2 1 19 10 18 20 45 1 1 20 4 19 21 46 1 1 21 2 27 20 47 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 6.001 4.269 7.2925 2.5369 6.8878 10.3748 7.8058 7.7143 11.2616 4.269 6.8671 7.7791 6.8711 8.671 7.7711 8.6429 5.135 5.135 4.269 3.403 3.403 7.7596 8.2924 9.5031 8.6198 9.4915 2.5369 9.2923 8.5917 10.3956 9.4835 10.3916 9.4543 11.3333 10.3833 11.3291 6.8683 6.2598 6.6643 8.8957 9.2788 5.135 5.3471 5.7456 3.732 2.866 3.403 6.6726 2.8469 2 2.2269 3.732 4.8059 9.3018 9.9122 9.2827 2 6.8807 10.382 8.9103 11.8702 10.3737 11.8636 -0.4839 -0.4839 -3.4096 -2.484 1.0233 -0.9365 -4.2678 2.5644 0.5707 -3.484 -0.9839 -2.5359 -2.0256 -1.9978 -0.4666 -0.9566 -0.9839 -1.984 -2.484 -1.984 -0.9839 0.5333 -3.3941 -0.4466 1.0433 0.5534 -0.4839 -3.3787 2.0846 1.0707 2.6227 2.1123 3.7073 2.6512 4.2678 3.7362 -0.3639 -1.9218 -2.6101 -2.5756 -1.8753 -0.3639 -2.5666 -1.8763 -2.794 -1.674 -0.3639 -3.4191 0.053 -0.1739 -1.0209 -3.794 -3.794 -3.9986 -3.3692 -2.7588 -2.1739 1.6432 -1.5565 4.0048 2.3412 4.8877 4.0503 5 5 8 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 11 12 15 15 16 17 19 20 21 22 24 25 31 31 32 33 34 35 1 3 16 22 24 1 10 4 27 25 26 26 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 912 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C000000000000000000000000000000000000003460C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020200002420000888814408C81B373682B51AA2714027F0110FB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7R,9R)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7R,9R)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7<I>R</I>,9<I>R</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-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7R,9R)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7R,9R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7R,9R)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16+,17-,21+,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDXDZDZNSLXDNA-LGVQOGFTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.16858144 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27NO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.5 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=CC=CC=C5C4=O)O)(C(=O)C)O)N)O 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=CC=CC=C5C4=O)O)(C(=O)C)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 177 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.16858144 36 6 6 0 0 0 0 0 1 -1