54636052 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 17 16 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 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 2 2 3 3 4 4 5 6 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 21 21 21 22 23 23 23 24 24 25 26 26 26 27 27 27 28 28 29 29 30 31 31 31 32 32 32 33 34 34 35 35 36 36 37 37 38 38 39 7 8 12 34 14 27 19 25 20 22 15 16 20 17 22 23 20 26 55 30 72 14 15 18 40 17 41 42 43 19 21 44 45 46 47 48 49 50 51 52 53 54 24 56 57 58 25 28 29 31 32 59 60 61 62 30 63 33 64 33 65 66 67 68 69 70 71 35 36 37 73 38 74 39 75 39 76 1 2 2 1 1 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 14 18 15 40 2 1 14 3 17 13 41 2 1 16 9 21 19 44 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 10.4259 10.4105 6.1225 6.8886 3.2247 9.3104 11.4105 9.4105 4.8978 8.6616 3.673 10.4067 6.5708 6.8296 5.6049 5.1566 7.7956 7.4368 6.0226 3.9318 4.3632 8.6207 9.4791 8.6207 7.7547 2.7071 6.3813 9.5307 7.7386 9.5387 2.4483 2 8.6366 10.4144 9.5503 11.2823 9.5542 11.2862 10.4221 6.3336 6.2307 5.097 5.8669 4.5695 7.4856 8.234 7.7468 7.9738 7.1268 6.4212 5.6241 4.7407 3.8714 3.9858 4.1114 9.122 9.9859 9.8362 3.1455 5.7825 6.5418 6.9802 10.064 7.1981 1.8494 2.2878 3.0472 2.4384 1.5616 1.5616 8.6343 10.9424 9.0122 11.8181 9.0184 11.8243 5.5491 1.5492 -4.5832 -1.4959 -2.0136 -1.7718 1.5453 1.553 -2.4619 -3.6349 -3.6866 0.5492 -2.9102 -3.8761 -3.169 -1.4959 -4.1349 -2.4102 -0.9959 -2.7207 -0.8872 -2.496 -4.2109 -1.4959 -0.9959 -3.9454 -5.5491 -0.9891 0.0456 0.0525 -4.9114 -3.2383 0.5733 2.5491 3.0525 3.0458 4.0525 4.0458 4.5491 -2.3374 -3.7156 -3.5246 -3.7309 -1.6952 -4.6718 -4.5733 -2.9471 -2.1002 -1.8732 -0.521 -0.521 -0.3953 -0.5098 -1.3791 -4.125 -4.7177 -4.568 -3.704 -4.3838 -5.7096 -6.148 -5.3886 -1.3053 0.3493 -4.7509 -5.5102 -5.0718 -2.7999 -2.7999 -3.6767 1.1933 0.2371 2.7446 2.7337 4.3645 4.3537 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 13 14 16 24 24 25 28 29 30 34 34 35 36 37 38 18 3 21 25 28 29 30 33 33 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 924 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800440000000000000000000000000000000000306000000000000000014000001E06104000000D3EE1D82633C783C00402880225525070C208102427000888990E6EC88E263685B79B873968EEF61398E987BCC8208E00420040000800000084008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,7S,8R)-14-[(4-chlorophenyl)sulfonylamino]-N-isopropyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,7S,8R)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>,7<I>S</I>,8<I>R</I>)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-<I>N</I>-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,7S,8R)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,7S,8R)-14-[(4-chlorophenyl)sulfonylamino]-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,7S,8R)-14-[(4-chlorophenyl)sulfonylamino]-N-isopropyl-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-13-21(9-12-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMBDYLGJFCIWIN-MHPIHPPYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.2122338 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37ClN4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(CC1OC)C)C)C(=O)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.2122338 39 3 3 0 0 0 0 0 1 -1