11296583 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 70 71 72 73 74 75 76 77 78 79 80 81 82 8 8 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 27 28 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 35 36 36 36 37 38 38 39 39 40 41 42 42 43 43 44 45 45 45 14 19 19 23 17 29 15 63 29 38 25 74 27 75 26 34 77 35 37 41 45 18 61 62 16 22 46 16 21 26 47 48 18 23 49 20 50 20 51 52 53 24 54 55 24 25 28 56 27 30 34 31 57 58 59 32 60 31 35 37 33 64 65 36 66 67 68 69 39 38 70 71 40 72 73 40 41 42 43 44 76 44 78 79 80 81 82 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 14 1 16 22 46 1 1 15 4 21 16 26 2 1 17 3 18 23 49 1 1 18 13 20 17 50 2 1 19 1 20 2 51 2 1 23 2 28 17 56 2 1 29 3 5 32 60 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 70 71 72 73 74 75 76 77 78 79 80 81 82 8.0622 6.3301 4.5981 9.3537 2.866 8.949 12.436 9.867 11.8667 9.7754 13.3228 10.6381 6.3301 8.9282 9.8403 8.9322 5.4641 6.3301 7.1962 7.1962 10.7321 9.8323 5.4641 10.704 9.8207 10.3536 11.5642 4.5981 3.732 10.6809 11.5527 3.732 2.866 11.3534 10.6528 2 12.4567 2 11.5447 12.4527 11.5154 13.3944 12.4444 13.3903 10.6149 8.9294 8.321 8.7254 5.4641 6.8671 7.7331 7.4082 7.8067 10.9569 11.3399 5.4641 4.9081 4.0611 4.2881 4.269 6.8671 5.7932 8.7337 4.3426 3.9441 3.2646 2.4675 11.9327 11.2364 1.788 1.3894 1.3894 1.788 8.9418 12.4431 13.9314 12.4867 12.4349 13.9248 11.2348 10.6006 9.9951 -0.9435 -0.9435 -2.9435 -3.8691 -2.9435 0.5637 -1.3961 -4.7273 -4.6965 2.1049 0.1112 3.7276 -3.9435 -1.4435 -2.9954 -2.4851 -2.4435 -2.9435 -1.4435 -2.4435 -2.4574 -0.9261 -1.4435 -1.4161 0.0738 -3.8537 -0.9061 -0.9435 -2.4435 0.5838 0.0938 -1.4435 -0.9435 -3.8382 1.625 -1.4435 0.6112 -2.4435 2.1631 1.6528 3.2477 2.1916 3.8082 3.2766 4.7273 -0.8235 -2.3814 -3.0696 -3.0635 -3.2535 -1.7535 -3.0261 -2.3358 -3.0352 -2.3348 -0.8235 -0.4065 -0.6335 -1.4804 -2.1335 -4.2535 -4.2535 -3.8786 -1.5511 -0.8609 -0.4685 -0.4685 -3.6172 -3.2294 -0.8609 -1.5511 -2.3358 -3.0261 1.1837 -2.016 1.8816 -4.6869 4.4282 3.5908 4.7416 5.3471 4.713 6 6 6 6 5 8 8 6 8 8 8 5 8 8 8 8 8 8 8 14 15 17 18 19 22 22 23 24 25 27 29 30 39 39 40 41 42 43 1 4 3 13 1 24 25 28 27 30 31 3 31 40 41 42 43 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C000000000000000000000000000000000000003468C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020208002420000888814608C81F373686B51AA3716027F0110EB987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-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 (7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-6-methyl-5-[[(2R)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-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>S</I>,9<I>S</I>)-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-6-methyl-5-[(2<I>R</I>)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-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 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 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-[(2R)-oxan-2-yl]oxy-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KMSKQZKKOZQFFG-YXRRJAAWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.23157562 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H37NO12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.6 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)CO)O)N)OC6CCCCO6 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)CO)O)N)O[C@@H]6CCCCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 204 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 627.23157562 45 7 7 0 0 0 0 0 1 -1