68858150 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 16 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 4 4 5 5 6 7 7 8 9 10 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 24 25 26 26 27 28 29 30 31 31 31 32 32 32 33 35 35 36 37 37 37 38 38 38 9 10 11 12 17 46 22 24 53 28 54 25 33 59 34 66 67 20 31 32 30 37 38 34 57 58 17 18 20 39 22 24 19 40 41 21 23 42 25 43 22 28 26 44 45 27 27 29 30 34 29 33 35 47 48 49 50 51 52 36 36 55 56 60 61 62 63 64 65 1 1 2 2 1 1 2 1 1 1 1 2 1 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 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 16 17 20 18 39 2 1 17 2 16 22 24 1 1 19 18 21 23 42 1 1 20 13 16 25 43 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 5.0053 4.0678 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.8713 4.1392 4.5053 5.5053 3.1854 8.5194 0.5357 4.0678 4.0678 4.9338 5.7998 3.1738 5.7998 4.9338 6.6938 3.1738 2.2678 7.5998 2.2678 6.6938 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 9.3796 7.6477 4.0743 4.5353 5.3323 5.7933 2.6399 6.2892 7.0874 3.6693 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 9.0634 9.9129 9.6958 7.3439 7.1072 7.9515 6.4082 3.6023 0.866 8.3951 8.8951 8.8733 8.9297 5.8709 8.9728 8.9192 1.366 0.366 1.732 0 4.8605 4.8174 7.4226 6.3951 7.3951 5.8951 6.3951 5.8604 7.3951 7.8951 5.8604 7.9297 6.3743 6.3743 7.4159 7.9297 7.4159 5.8173 4.3505 4.3705 7.9728 7.9192 6.3526 7.4376 4.3074 4.3275 5.5451 5.4201 5.4201 5.5451 5.5453 5.3906 5.3814 8.87 4.8838 4.0343 3.8172 3.83 4.0668 4.911 8.988 9.2459 6.0405 7.7496 7.7346 6.8026 9.2889 3.7741 3.9912 4.8408 4.8679 4.0237 3.787 1.056 0.676 5 6 6 6 8 8 8 8 8 8 16 17 19 20 26 26 29 30 33 35 39 2 42 13 29 30 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00400000000000000000000000000000000000306081000000000000810000001E00100800000D6CC1980432C6834002808802A5525032820000212200088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-4,7-bis(dimethylamino)-1,10,11,12<I>a</I>-tetrahydroxy-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;sulfuric acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O7.H2O4S/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-5(2,3)4/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);(H2,1,2,3,4)/t9-,11+,17-,23-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KQNKTROCXFXYSB-HQUCKCIJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.15227992 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H29N3O11S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.OS(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 248 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.15227992 38 4 4 0 0 0 0 0 2 -1