60192844 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 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 28 30 30 30 31 31 31 32 32 32 11 23 16 22 18 19 29 12 14 18 13 19 20 27 29 60 29 30 61 11 12 15 33 13 34 35 36 38 39 16 17 37 40 41 42 43 44 45 46 47 24 21 48 49 50 22 25 26 51 52 53 54 55 56 27 57 28 58 28 59 31 62 63 32 64 65 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 10 11 15 12 33 2 1 11 1 13 10 34 2 1 14 6 17 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 5 4.5 4 7.198 7.1578 3.5 5.866 8.018 8.8898 3.5 4.5 3 5 3 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 8.8937 9.7616 9.7655 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 9.4256 8.6839 8.2827 9.9714 10.3726 10.3855 9.7679 9.1455 -4.7512 -0.4211 -3.0192 -1.1623 3.1273 -2.1532 -2.5192 1.624 3.1206 -3.8852 -3.8852 -3.0192 -3.0192 -1.2872 -4.7512 -0.4211 -1.2872 -2.1532 -1.4211 -3.2864 -0.4211 0.0789 -5.6173 -1.2872 0.0857 1.1204 1.1273 1.6481 2.624 4.1206 4.6173 5.6173 -3.8852 -3.8852 -2.6207 -3.4177 -1.8241 -2.4086 -3.4576 -4.4412 -5.2882 -5.0612 0.1895 -0.2091 -0.6671 -1.2872 -1.9072 -3.6841 -3.7621 -2.8887 -5.3073 -6.1542 -5.9273 -1.5972 -0.7502 -0.9771 -0.2305 1.4242 2.2681 1.3119 2.8086 4.704 4.0153 4.0339 4.7226 5.6149 6.2373 5.6197 5 6 5 8 8 8 8 8 8 10 11 14 21 21 22 25 26 27 15 1 17 22 25 26 27 28 28 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 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 2 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 00000371F07BB800000000000000000000000000000000000000300000000000000000010000001E00100000000D3CE1980633C683C004008802255250008208002522000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-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]-3-propyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-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]-3-propylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4<I>S</I>,7<I>S</I>,8<I>R</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]-3-propylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-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]-3-propylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-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]-3-propyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-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]-3-propyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-20-19(11-18)22(29)26(5)13-21(31-6)15(2)12-27(17(4)28)16(3)14-32-20/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AQNXNBUYRLAZPE-QYWGDWMGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 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 CCCNC(=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 CCCNC(=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 2021.05.07 100 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