46937270 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 16 16 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 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 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 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 39 39 40 40 40 41 41 42 42 44 45 45 46 46 47 47 48 48 49 49 50 53 53 54 54 55 55 56 56 57 58 59 59 60 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 69 69 69 70 70 70 71 72 72 72 73 74 75 75 75 76 77 77 77 78 78 78 79 73 74 71 79 23 98 28 43 65 44 67 50 69 51 70 43 52 61 72 57 58 21 28 89 24 43 92 27 52 99 30 58 108 52 63 66 68 74 76 79 22 25 80 23 81 82 24 83 26 84 31 85 86 34 87 88 28 29 90 39 40 91 32 35 93 41 42 33 94 95 36 96 97 46 47 38 48 37 45 38 44 49 100 101 102 103 104 105 53 106 54 107 50 51 109 55 110 56 111 57 112 59 113 51 60 114 60 115 62 116 62 117 61 64 61 118 119 120 68 121 122 123 124 125 71 126 127 128 129 130 131 132 133 73 134 135 136 137 138 139 76 140 141 142 143 75 77 78 144 145 146 147 148 149 150 151 152 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 14 25 22 80 2 1 23 3 22 24 83 1 1 24 15 26 23 84 2 1 27 16 29 28 90 2 1 30 17 32 35 93 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 11.1459 7.5127 1.403 4.8671 4.8671 6.3576 8.0411 9.8866 4.001 7.4651 3.2736 3.682 7.9841 4.001 3.135 6.5991 6.4235 8.3312 10.9768 7.6818 3.135 3.135 2.269 2.269 2.269 1.403 5.7331 4.8671 5.7331 6.8574 2.269 7.8574 8.4809 1.403 6.2339 8.2584 7.3574 6.4565 6.5991 4.8671 1.403 3.135 4.001 7.2636 9.128 2.269 0.5369 5.3474 5.8398 8.1197 9.0581 7.4651 1.403 3.135 2.269 0.5369 4.4655 6.9869 4.859 2.269 4.2485 1.403 9.1972 6.553 5.7331 8.3312 6.2714 10.0632 8.8652 10.7858 6.5991 2.9788 10.1677 11.6459 12.6404 6.7036 13.2282 13.0471 8.1818 3.135 3.3471 3.7456 2.269 2.269 1.6584 2.0569 1.1909 0.7924 4.001 6.27 5.1962 3.135 6.2413 8.416 7.7195 9.0395 8.8675 1.403 6.5991 6.9091 7.136 6.2891 5.1771 4.3301 4.5571 0.866 3.672 5.8053 9.6834 2.8059 0 5.3441 6.1058 0.866 3.672 2.8059 0 4.5885 2.269 1.403 9.5957 8.7987 7.1116 6.284 5.9944 6.1316 5.3346 7.7112 8.3312 8.9512 5.6537 6.2179 6.8891 8.5139 9.3761 9.2164 11.057 11.3434 10.5147 2.3864 2.7961 3.5713 9.707 13.257 6.2429 12.7266 13.5926 13.7298 13.6135 13.2993 12.4808 8.7984 5.4176 4.0267 5.62 5.62 3.62 14.9865 13.8196 14.7084 5.12 8.12 16.6676 18.468 20.2904 7.12 3.62 6.62 19.5389 6.62 7.0267 2.4176 6.62 5.62 5.12 4.12 7.12 3.62 7.12 6.62 8.12 18.638 8.12 18.638 17.8561 2.62 17.8561 16.8812 16.4473 16.8812 8.62 8.62 8.62 8.62 4.12 15.4099 16.3078 2.12 2.12 18.2757 16.1185 14.8165 15.2685 7.12 9.62 9.62 1.12 1.12 17.8466 20.3652 16.1225 10.12 16.8901 0.62 7.12 21.2661 4.12 5.62 13.9902 6.62 13.2531 15.1457 3.62 15.712 5.6255 6.2836 6.3881 2.6255 5.5791 7.3017 3.2836 7.24 5.0374 5.7277 5.74 3.5 7.2277 6.5374 4.2026 3.5123 7.74 7.43 7.81 3 18.7074 18.907 19.2424 17.5871 18.3409 6.24 6 8.0831 8.93 9.1569 9.1569 8.93 8.0831 8.31 8.31 19.5853 16.5832 2.43 2.43 18.8957 15.5585 9.93 9.93 0.81 0.81 15.5646 10.74 0 7.595 7.595 21.5351 21.8247 20.9971 4.595 4.595 5.62 5 5.62 14.0437 13.3725 13.9367 12.7422 12.9019 13.764 14.5881 15.4169 15.7033 15.8948 15.1196 15.5293 5.2106 6.4529 2.2106 5.2147 5.0775 5.9435 7.0495 7.8681 7.5538 3.3484 8 8 8 8 8 8 8 8 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 19 19 20 20 21 23 24 27 30 31 31 34 34 35 35 36 36 37 38 41 42 44 45 46 47 48 49 50 53 54 55 56 57 59 68 71 73 74 71 79 68 74 76 79 14 3 15 16 17 41 42 46 47 38 48 37 45 44 49 53 54 50 51 55 56 57 59 51 60 60 62 62 61 61 73 76 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00600000000000000000000000000162C000003060C000060800000001F400001E04100800000D3CE5DE06BF8F93C81608AC03B5775C0282F8A0712A3848D89DFEECC98F7732E4B13F9C702A2FD617FAA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide;1,3-thiazol-5-ylmethyl <I>N</I>-[(2<I>S</I>,3<I>S</I>,5<I>S</I>)-3-hydroxy-5-[[(2<I>S</I>)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide;1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamic acid thiazol-5-ylmethyl ester;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H48N6O5S2.C22H25NO6/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30;1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46);7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t28-,31-,32-,33-;16-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DULCRZHCZVKXCW-FTENEZOGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1119.48094852 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C59H73N7O11S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 285 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1119.48094852 79 5 5 0 0 0 0 0 2 -1