60193437 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 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 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 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 10 22 15 21 17 18 28 11 12 17 13 18 19 26 28 58 10 11 14 31 13 32 33 34 15 16 35 36 37 38 39 40 41 42 43 44 45 23 20 46 47 48 21 24 25 49 50 51 52 53 54 26 55 27 56 27 57 29 30 59 60 61 62 63 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 9 10 11 14 31 1 1 10 1 9 13 32 1 1 12 6 16 15 35 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 5 4.5 4 7.198 7.1578 3.5 5.866 8.018 3.5 4.5 3 3 5 3 3.5 2 4.5 6.232 6.5074 6.232 5.366 4.5 5 7.142 5.35 7.1501 6.248 8.0219 8.8898 8.8937 2.88 5.12 2.525 2.525 2.69 4.8923 5.4384 2.4631 2.69 3.5369 3.6077 2.9174 2 1.38 2 6.0318 6.9051 6.9831 3.9631 4.19 5.0369 5.5369 5.31 4.4631 7.6754 4.8095 6.2456 8.5538 9.0996 9.5008 9.5137 8.8961 8.2737 -4.0029 0.3272 -2.2709 -0.414 3.8756 -1.4048 -1.7709 2.3723 -3.1369 -3.1369 -2.2709 -0.5388 -2.2709 -4.0029 0.3272 -0.5388 -1.4048 -0.6728 -2.5381 0.3272 0.8272 -4.869 -0.5388 0.834 1.8687 1.8756 2.3965 3.3723 3.869 4.869 -3.1369 -3.1369 -1.8724 -2.6694 -1.0758 -1.6603 -2.7093 -3.6929 -4.5399 -4.3129 0.9378 0.5393 0.0812 -0.5388 -1.1588 -2.9358 -3.0138 -2.1404 -4.559 -5.4059 -5.179 -0.8488 -0.0019 -0.2288 0.5179 2.1725 3.0165 2.0602 3.2855 3.9743 4.8666 5.489 4.8713 6 5 5 8 8 8 8 8 8 9 10 12 20 20 21 24 25 26 14 1 16 21 24 25 26 27 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000000000000000000000300000000000000000010000001E00100000000D3CE1980632C683C004008802255250008208002522000888010E6CC80E2636C4B59B873968E6F611D8E987BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8S)-5-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]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8S)-5-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]propanamide 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>S</I>)-5-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]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8S)-5-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]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8S)-5-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]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4S,7R,8S)-5-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]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CNRVBXYBTSVRFK-QEEYODRMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.24202116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H33N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC2=C(C=C1)OCC(N(CC(C(CN(C2=O)C)OC)C)C(=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.24202116 30 3 3 0 0 0 0 0 1 -1