16759261 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 8 8 8 8 8 8 8 8 8 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 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 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 27 27 27 32 32 32 34 34 35 35 36 36 37 37 38 38 39 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 52 53 54 54 54 30 33 25 26 28 29 31 33 51 54 51 19 26 33 25 28 35 29 31 36 30 39 16 17 19 55 16 18 21 56 23 20 25 57 22 29 58 27 30 21 28 59 60 61 24 31 62 24 26 32 63 34 64 65 66 67 68 37 38 40 41 42 43 44 69 45 70 51 71 72 46 73 47 74 48 75 49 76 50 77 50 78 52 79 52 80 53 81 53 82 83 84 85 86 87 88 1 1 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 14 16 17 19 55 1 1 15 16 18 21 56 3 1 17 14 20 25 57 1 1 18 15 29 22 58 2 1 19 10 27 14 30 2 1 20 17 21 28 59 1 1 22 18 31 24 62 2 1 24 22 32 23 63 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 4.9963 5.7882 7.4917 8.8284 11.3272 11.3746 5.2797 2.9992 2.9283 6.5857 7.1719 11.619 5.3073 7.5038 9.2358 8.3698 7.5038 10.0953 6.5938 8.3698 9.2358 10.1087 8.3859 9.263 6.7668 7.4878 6.6015 8.1606 11.0295 5.6106 11.0511 9.295 5.5977 5.7393 6.6719 12.6189 4.8695 5.747 4.4624 5.6719 7.1719 13.1071 13.1306 4.0073 4.8849 5.1719 6.6719 14.107 14.1305 4.015 3.4633 5.6719 14.6187 2 8.2399 9.9717 6.7268 10.179 9.0568 9.8464 9.4479 10.2153 9.8086 7.2112 6.818 8.6753 9.3148 9.9146 4.8647 6.2864 4.9533 4.2776 5.3619 7.7919 12.7899 12.8279 3.468 4.8897 4.5519 6.9819 14.4097 14.4477 3.4805 5.3619 15.2387 2.0254 1.3805 1.9746 -2.0672 0.409 -4.1211 2.1643 -0.2771 -3.7739 -3.8582 1.1809 -0.5498 -2.6003 1.523 -2.0219 -0.2808 -1.0518 -1.0518 -1.5518 -0.0518 -1.5466 -1.5587 0.4482 -0.0518 -2.5382 -2.5934 -3.0561 0.6152 -3.1211 -0.5587 1.42 -1.2317 -1.2337 -2.8277 -4.0556 -2.9101 -0.0521 2.389 -2.0083 -0.5454 0.9479 0.2542 2.389 3.2551 -1.1356 -2.8675 -0.0387 1.4546 3.2551 4.1211 -1.1221 -2.854 0.9613 0.2952 4.1211 -1.9812 1.2218 -0.6268 -0.6264 -0.3966 -0.7008 0.9487 -0.1595 0.5308 -3.3815 -3.3505 -0.6711 0.0222 -4.0754 -4.6753 -4.0358 -1.1654 1.2538 0.6329 -0.3376 1.8521 3.2551 -0.6029 -3.4086 -0.3446 2.0746 3.2551 4.658 -0.581 -3.3866 1.2754 4.658 -1.9728 1.8413 1.2472 0.6023 5 3 5 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 17 18 19 20 22 24 34 34 35 35 36 36 37 38 40 41 42 43 44 45 46 47 48 49 55 56 57 58 27 59 62 32 37 38 40 41 42 43 44 45 46 47 48 49 50 50 52 52 53 53 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00000000000000000000000000000162C580003060C1820000000058B15000001E00000000000D88C1980632C883000400A80225F25C00820000210200088801A064C80A2032C091918D2008648420D8C9079DDFF29E80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(1R,2S,6R,9R,13S,14R,21S)-14-methyl-3,5,10,12,16,18-hexaoxo-4,11-diphenyl-21-(phenylmethyl)-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1<I>R</I>,2<I>S</I>,6<I>R</I>,9<I>R</I>,13<I>S</I>,14<I>R</I>,21<I>S</I>)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.0<SUP>2,6</SUP>.0<SUP>8,22</SUP>.0<SUP>9,13</SUP>.0<SUP>17,21</SUP>]docos-15(22)-en-20-ylidene]amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-14-methyl-3,5,10,12,16,18-hexaoxo-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,2S,6R,9R,13S,14R,21S)-14-methyl-3,5,10,12,16,18-hexakis(oxidanylidene)-4,11-diphenyl-21-(phenylmethyl)-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(1R,2S,6R,9R,13S,14R,21S)-21-benzyl-3,5,10,12,16,18-hexaketo-14-methyl-4,11-diphenyl-19-oxa-4,11,17-triazahexacyclo[13.6.1.02,6.08,22.09,13.017,21]docos-15(22)-en-20-ylidene]amino]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H34N4O9/c1-21-28-30-25(31-29(21)35(48)44(36(31)49)24-16-10-5-11-17-24)18-26-32(37(50)43(34(26)47)23-14-8-4-9-15-23)33(30)41(19-22-12-6-3-7-13-22)39(42-20-27(46)53-2)54-40(52)45(41)38(28)51/h3-17,21,25-26,29,31-33H,18-20H2,1-2H3/t21-,25?,26+,29-,31+,32+,33-,41-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJRNWVPBBYSHNA-PVVMTPOJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.23257867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H34N4O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2C(C3CC4C(C5C3=C1C(=O)N6C5(C(=NCC(=O)OC)OC6=O)CC7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC=C8)C(=O)N(C2=O)C9=CC=CC=C9 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]2[C@@H](C3C[C@@H]4[C@H]([C@@H]5C3=C1C(=O)N6[C@@]5(C(=NCC(=O)OC)OC6=O)CC7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC=C8)C(=O)N(C2=O)C9=CC=CC=C9 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.23257867 54 8 7 1 0 0 0 0 1 -1