34231 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 8 8 8 8 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 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 2 2 3 3 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 28 29 30 31 31 32 32 33 33 34 35 36 37 37 38 38 39 39 40 41 42 43 43 44 44 45 45 46 47 48 22 25 24 26 23 27 25 26 27 28 29 30 34 70 35 71 36 72 40 73 41 74 42 75 19 28 58 20 29 59 21 30 60 22 26 49 23 25 50 24 27 51 52 53 54 55 56 57 31 32 33 34 37 35 38 36 39 40 41 42 43 61 44 62 45 63 46 47 48 46 64 47 65 48 66 67 68 69 1 1 1 1 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 19 16 22 26 49 1 1 20 17 23 25 50 1 1 21 18 24 27 51 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 8.0052 6.2731 9.1709 8.8712 7.7731 7.3389 5.7555 11.4693 6.0836 4.5307 13.2013 5.6354 2.5989 14.9334 6.153 5.3072 10.6032 7.7567 6.2731 9.7372 7.4978 7.1391 9.7372 6.5319 8.8712 6.7731 8.205 5.0484 11.4693 7.0496 4.0824 12.3353 7.3084 3.8236 13.2013 6.6013 3.3753 12.3353 8.2743 2.8577 14.0673 6.8601 2.4094 13.2013 8.5331 2.1506 14.0673 7.826 5.8957 10.2741 7.0594 7.5377 6.7406 10.1371 9.138 5.9143 6.4779 4.8688 10.6032 8.3555 3.5358 11.7984 8.7127 1.971 13.2013 9.132 1.5517 14.6043 7.9865 4.3703 13.7382 5.197 2 15.4703 6.3135 2.37 0.638 0.3792 3.87 1.504 0.6203 4.3019 1.37 -2.001 5.5266 1.37 -3.674 6.0443 2.37 -5.6059 2.6288 2.87 -1.5527 2.37 2.37 -0.5868 2.87 1.37 -0.3279 2.87 1.504 0.1203 3.5948 2.37 -2.2598 3.8536 2.87 -3.2257 4.8195 2.37 -3.9328 3.1465 3.87 -3.4845 5.0783 2.87 -4.8988 3.4053 4.37 -4.4505 4.3712 3.87 -5.1576 1.8782 2.06 -1.0252 3.345 3.345 0.8962 1.5292 -0.382 -0.9456 2.1904 3.49 -1.7132 2.5476 4.18 -3.0461 2.9669 4.99 -4.6109 4.5317 4.18 -5.7564 6.1255 1.06 -4.1124 6.2047 2.68 -6.2047 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 31 31 32 32 33 33 34 35 36 37 38 39 40 41 42 43 44 45 16 17 18 34 37 35 38 36 39 40 41 42 43 44 45 46 47 48 46 47 48 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000000000000000000000000000000000000003060C0000000000000015000001E00100800000C2CE19806300E82C00600880221D218008200002420000888818E8CC80B263682953387714967F611999987BAC8308E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,7S,11S)-7,11-bis[[(2,3-dihydroxyphenyl)-oxomethyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3<I>S</I>,7<I>S</I>,11<I>S</I>)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,7S,11S)-7,11-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]-2,6,10-tris(oxidanylidene)-1,5,9-trioxacyclododec-3-yl]-2,3-bis(oxidanyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-triketo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SERBHKJMVBATSJ-BZSNNMDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 669.14421716 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H27N3O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 669.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 669.14421716 48 3 3 0 0 0 0 0 1 24