54677920 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 83 84 85 86 17 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 27 27 28 29 29 30 30 31 32 32 33 34 35 35 35 36 38 39 39 40 40 41 41 42 42 43 43 43 44 45 46 46 47 47 48 48 48 49 49 49 26 15 19 16 22 17 23 19 24 18 60 23 28 37 34 73 37 38 44 80 25 32 65 36 38 72 16 20 21 17 50 18 51 19 52 53 54 55 56 57 58 59 61 62 63 25 26 27 29 28 30 64 31 33 66 31 67 34 33 35 68 36 69 70 71 37 39 40 42 41 74 43 44 45 75 46 76 77 45 78 47 79 48 49 81 82 83 84 85 86 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 16 3 15 17 50 3 1 17 4 16 18 51 3 1 18 6 17 19 52 3 1 19 2 5 18 53 3 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 83 84 85 86 7.234 3.732 2 3.732 5.4641 5.4641 5.4641 7.2201 4.6278 8.0919 8.0957 7.247 5.4071 6.3637 2.866 2.866 3.732 4.5981 4.5981 2.866 2 2 4.5981 5.4641 4.5981 6.3642 4.564 6.3521 3.7891 4.5761 5.488 5.0981 4.0981 5.4919 5.6859 6.3598 7.2239 7.2316 7.2355 8.1034 8.1073 6.3714 8.9752 7.2432 6.3752 9.8393 10.7073 11.5714 10.7111 2.866 3.1951 4.5981 5.135 3.486 2.866 2.246 1.69 1.4631 2.31 6.001 1.38 2 2.62 4.0247 5.9967 3.1994 4.044 3.7336 5.1843 6.0503 6.1874 5.828 4.0897 8.6392 5.8333 9.3756 8.5785 5.8395 9.8369 6.7113 11.2593 12.1071 11.8834 11.3311 10.7135 10.0911 -0.7324 -1.7633 -3.7633 -4.7633 -1.7633 -3.7633 -4.7633 1.2992 2.8092 2.7958 3.7958 8.2991 -6.8511 3.8025 -2.2633 -3.2633 -3.7633 -3.2633 -2.2633 -1.2633 -2.7633 -4.7633 -5.2633 -0.7633 -6.2633 -0.239 -0.239 0.8025 -6.8511 0.8025 1.3058 -7.8022 -7.8022 2.3058 -8.6112 2.8025 2.2992 4.2992 5.2992 5.7958 6.7958 5.8025 7.2925 7.2991 6.8025 6.7891 7.2858 6.7824 8.2858 -3.8833 -4.0733 -3.8833 -2.5733 -1.2633 -0.6433 -1.2633 -2.2264 -3.0733 -3.3003 -3.4533 -4.7633 -5.3833 -4.7633 -0.5449 -6.6595 -6.6595 1.1208 -8.3038 -8.9756 -9.1128 -8.2468 4.1146 2.5013 5.4837 5.4946 7.7659 7.7689 7.1145 6.1691 8.6112 6.2467 6.4704 7.3182 8.2834 8.9058 8.2882 8 8 8 8 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 18 19 24 24 25 26 27 28 29 30 31 32 34 36 39 39 40 41 42 44 28 37 25 32 3 4 6 5 26 27 29 28 30 31 33 31 34 33 36 37 40 42 41 44 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C0004000000000000000000000000016000000034608100000000000081D000001E02100800000C5EB19E23328E92C99600A80325F25C04828820272660089921B66FD81F37F3C7B7BBA77B28E5D415DFF987D8FDFFDE20000228000808004000045000101000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1H-pyrrole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-pyrrole-2-carboxylic acid [6-[[8-chloro-4-hydroxy-3-[[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-oxomethyl]amino]-2-oxo-1-benzopyran-7-yl]oxy]-5-hydroxy-3-methoxy-2,2-dimethyl-4-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1<I>H</I>-pyrrole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[8-chloranyl-3-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]carbonylamino]-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-1H-pyrrole-2-carboxylic acid [6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-keto-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJAQNRBDVKIIKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.2085877 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H37ClN2O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 697.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.2085877 49 4 0 4 0 0 0 0 1 -1