60193072 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 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 30 31 32 32 32 11 24 16 23 17 20 31 12 13 17 14 20 21 19 28 29 27 31 65 11 12 15 33 14 34 35 36 16 18 37 38 39 40 41 42 43 44 19 45 46 47 48 49 22 50 51 52 23 25 26 53 54 55 27 56 30 57 30 58 59 60 61 62 63 64 32 66 67 68 1 1 1 1 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 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 15 33 1 1 11 1 14 10 34 2 1 13 6 18 16 37 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 6.1225 6.8886 3.2247 9.3104 9.5464 4.8978 8.6616 2.7071 10.4067 6.5708 6.8296 5.6049 5.1566 7.7956 7.4368 6.0226 3.9318 4.3632 3.673 8.6207 9.4791 8.6207 7.7547 6.3813 9.5307 7.7386 9.5387 2.4483 2 8.6366 10.4105 11.2785 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 3.7271 4.2907 9.122 9.9859 9.8362 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 11.5864 11.8166 10.9705 -2.8349 0.2524 -0.2653 -0.0235 3.8008 -0.7136 -1.8866 -2.1971 2.2975 -1.1618 -2.1278 -1.4207 0.2524 -2.3866 -0.6618 0.7524 -0.9724 0.8611 -1.9383 -0.7476 -2.4625 0.2524 0.7524 -3.8008 0.7592 1.7939 1.8008 -3.163 -1.49 2.3216 3.2975 3.7941 -0.589 -1.9673 -1.7763 -1.9826 0.0531 -2.9235 -2.825 -1.1988 -0.3518 -0.1249 1.2273 1.2273 1.353 1.2386 0.3693 -2.5559 -1.9923 -2.9694 -2.8196 -1.9557 -3.9613 -4.3997 -3.6403 0.443 2.0976 -3.0026 -3.7619 -3.3235 -1.0516 -1.0516 -1.9284 2.9416 1.9854 3.256 4.102 4.3322 5 6 5 8 8 8 8 8 8 10 11 13 22 22 23 25 26 27 15 1 18 23 25 26 27 30 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 658 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800000000000000000000000000000000000000300000000000000000010000001E00100000000D3CE1980632C683C004008802255250008208002522000888018E6CC80E6636C4B5BB973968E6F611D8E987BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4<I>S</I>,7<I>R</I>,8<I>R</I>)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8R)-5-[2-(dimethylamino)ethanoyl]-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8R)-5-[2-(dimethylamino)acetyl]-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCHGKOIROWQQCM-XFQAVAEZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.26857026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H36N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(CC1OC)C)C)C(=O)CN(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)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.26857026 32 3 3 0 0 0 0 0 1 -1