6604373 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 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 8 9 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 29 29 30 31 32 32 33 34 35 35 36 36 37 38 38 38 12 18 18 22 13 50 21 59 23 60 25 61 24 30 31 34 38 20 54 55 14 16 39 14 15 24 40 41 17 42 43 17 23 25 19 44 20 45 46 21 47 22 48 28 49 26 29 27 27 30 31 51 52 53 56 57 58 32 33 33 34 35 36 37 62 37 63 64 65 66 67 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 12 1 16 14 39 2 1 13 3 14 15 24 1 1 18 1 2 19 44 1 1 20 11 19 21 47 1 1 21 4 20 22 48 1 1 22 2 28 21 49 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 6.001 4.269 7.2925 2.5369 6.8878 10.3748 7.8058 7.7143 11.2616 8.5769 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 8.5538 6.3307 6.2598 6.6643 8.8957 9.2788 5.672 5.3471 5.7456 4.8059 3.403 3.403 6.6726 2.8469 2 2.2269 3.732 4.8059 9.3018 9.9122 9.2827 2 6.8807 10.382 11.8702 10.3737 11.8636 9.1736 8.5394 7.934 -0.9435 -0.9435 -3.8691 -2.9435 0.5637 -1.3961 -4.7273 2.1049 0.1112 3.7276 -3.9435 -1.4435 -2.9954 -2.4851 -2.4574 -0.9261 -1.4161 -1.4435 -2.4435 -2.9435 -2.4435 -1.4435 0.0738 -3.8537 -0.9061 0.5838 0.0938 -0.9435 -3.8382 1.625 0.6112 2.1631 1.6528 3.2477 2.1916 3.8082 3.2766 4.7273 -1.7545 -2.3814 -3.0696 -3.0352 -2.3348 -1.7535 -3.0261 -2.3358 -3.2535 -3.0635 -0.8235 -3.8786 -0.4065 -0.6335 -1.4804 -4.2535 -4.2535 -4.4582 -3.8287 -3.2183 -2.6335 1.1837 -2.016 1.8816 4.4282 3.5908 4.7416 5.3471 4.713 5 5 8 8 8 6 6 6 6 8 8 8 8 8 8 8 8 8 12 13 16 16 17 18 20 21 22 23 25 26 32 32 33 34 35 36 1 3 17 23 25 1 11 4 28 26 27 27 33 34 35 36 37 37 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 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 00000371E07A3C000000000000000000000000000000000000003460C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420000888814608C81F373686B51AA2716027F0110FB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,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 IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[[(2S,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 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>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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,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 IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-7-[(2S,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 IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,9R)-9-acetyl-7-[(2S,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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H29NO10/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/t10-,14-,16+,17+,22+,27+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 STQGQHZAVUOBTE-GVTUGOAOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.17914612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H29NO10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.5 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 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 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 2021.05.07 527.17914612 38 6 6 0 0 0 0 0 1 -1