443939 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 17 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 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 20 20 21 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 30 31 31 32 33 34 34 35 36 37 37 38 38 39 40 40 40 70 14 20 20 24 15 52 23 60 25 61 27 62 26 31 64 32 33 36 40 22 56 57 16 18 41 16 17 26 42 43 19 44 45 19 25 27 21 46 22 47 48 23 49 24 50 30 51 28 31 29 29 32 33 53 54 55 58 59 34 35 35 36 37 38 39 63 39 65 66 67 68 69 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 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 2 1 1 2 2 1 1 1 1 1 1 1 14 2 16 18 41 1 1 15 4 17 16 26 2 1 20 2 21 3 46 2 1 22 13 21 23 49 1 1 23 5 22 24 50 1 1 24 3 30 23 51 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 70 4.4351 4.001 2.269 5.2925 0.5369 4.8878 8.3748 5.8058 7.8056 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 7.8716 7.1752 0 4.8807 8.382 9.8702 8.4255 8.3737 9.8636 7.1736 6.5395 5.934 5.4351 0 6.3327 6.3327 3.4071 4.3327 7.84 5.8801 2.5489 2.5798 9.3811 7.3874 11.0038 3.3327 5.8327 4.2808 4.7911 4.8189 6.3501 5.8601 5.8327 4.8327 4.3327 4.8327 5.8327 7.35 3.4225 6.3701 7.86 7.37 6.3327 3.438 8.9012 7.8874 9.4393 8.929 10.5239 9.4678 11.0844 10.5528 12.0035 5.5217 4.8948 4.2066 4.241 4.9414 6.4527 4.2501 4.9404 4.0227 4.2127 6.4527 3.3976 6.8697 6.6427 5.7958 3.0227 3.0227 3.659 4.0468 4.6427 8.4599 5.2602 9.1578 2.5893 11.7044 10.867 12.0178 12.6233 11.9892 0 6 6 8 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 14 15 18 18 19 20 22 23 24 25 27 28 34 34 35 36 37 38 2 4 19 25 27 2 13 5 30 28 29 29 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 977 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-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>)-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-9-(2-hydroxyacetyl)-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)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-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)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-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/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWWSFMDVAYGXBV-RUELKSSGSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 579.1507385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30ClNO11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.0 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)CO)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)CO)O)N)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 579.1507385 40 6 6 0 0 0 0 0 2 81