68355297 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 17 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 16 17 17 18 18 20 21 21 22 22 22 23 24 25 26 27 27 28 28 29 29 29 30 30 30 31 33 33 34 35 36 36 37 37 38 38 39 35 14 47 15 48 19 20 56 24 57 23 31 61 32 17 29 30 32 62 63 14 15 17 40 14 16 18 41 42 19 20 21 22 43 23 44 19 24 26 25 27 28 45 46 26 25 31 32 33 49 35 36 50 51 52 53 54 55 34 34 58 59 37 38 60 39 64 39 65 66 1 1 1 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 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 12 14 17 15 40 2 1 13 14 18 16 41 2 1 14 2 13 12 42 2 1 15 3 12 19 20 1 1 16 13 21 22 43 3 1 17 10 12 23 44 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 8.6591 6.9338 6.0678 6.9338 4.8427 8.6822 3.4037 10.5194 3.4075 5.1854 2.5357 6.0678 7.7998 6.9338 6.0678 8.6938 5.1738 7.7998 6.9338 5.1738 9.5998 8.6822 4.2678 8.6938 9.5998 4.2678 10.531 9.5424 4.3252 6.0572 10.531 3.4037 11.4748 11.4748 9.5308 10.4141 10.391 11.2743 11.2628 6.8039 7.7933 6.3969 9.2277 5.7149 8.4634 8.0729 7.4707 5.6692 10.5238 4.6414 3.7919 4.009 6.3609 6.5976 5.7534 4.2335 9.2155 12.0105 12.0105 10.4213 11.0528 2 2.5334 10.3839 11.8148 11.7961 3.2041 1.1697 -2.3303 -2.8303 -2.8086 -2.8649 0.1938 -2.908 -2.8545 1.2043 -1.3578 -0.3303 -0.3303 0.1697 -1.3303 0.2043 0.2043 -1.3303 -1.8303 -1.865 -0.3095 1.2043 -0.3095 -1.865 -1.3511 -1.3511 0.2474 1.7143 1.7143 1.6942 -1.908 -1.8545 -0.2878 -1.3728 2.7142 1.2243 3.2242 1.7343 2.7342 -0.7553 0.5197 0.4797 0.5195 0.5071 1.7844 1.0896 1.4797 -2.8052 0.8674 2.2476 2.0304 1.1809 1.1538 1.998 2.2347 -2.9233 -3.1811 0.0242 -1.6849 0.6043 -3.2242 -1.6699 -0.7378 3.8441 1.4305 3.0504 5 5 5 5 3 5 8 8 8 8 8 8 8 8 8 8 8 8 12 13 14 15 16 17 21 21 25 27 28 28 31 33 35 36 37 38 40 41 2 3 22 10 25 27 31 33 35 36 34 34 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E07B3C000400000000000000000000000000000000003060C1020000000000814000001E02100800000D7EE198263206834002008802A1521002820000202500088801CE0AC809373E8B933284700027E011099907FEEEF4AE8000010000190000C000061000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,12aR)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,12aR)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 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>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,12aR)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,12aR)-6-[(2-chlorophenyl)methyl]-4-(dimethylamino)-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,12aR)-6-(2-chlorobenzyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H27ClN2O8/c1-31(2)21-20-23(34)17-13(10-11-6-3-4-8-14(11)29)12-7-5-9-15(32)16(12)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-9,13,17,20-21,23,32-34,37,39H,10H2,1-2H3,(H2,30,38)/t13?,17-,20-,21+,23+,28+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QKXUYWSMYLSXCW-ZAOZQWJNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.1455935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H27ClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)CC5=CC=CC=C5Cl)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)CC5=CC=CC=C5Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.1455935 39 6 5 1 0 0 0 0 1 -1