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5.3238 6.34 6.7784 6.0191 5.5537 4.7943 4.3559 4.8736 5.6329 6.0713 8 8 5 6 5 5 5 6 5 5 5 6 8 8 5 8 8 5 8 8 8 8 8 8 17 17 18 19 20 21 22 23 24 28 33 37 44 44 47 48 49 50 51 52 54 55 57 58 54 58 64 31 3 5 66 7 67 72 8 39 48 49 12 51 52 16 53 53 55 57 59 59 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3D000000000000000000000000004801200000003C60810000001A200081C000001F00100800000F7CF19E0F3E8893C81600A80334F75C0282802035022008D8A1786CD91B76FAC0B599BF710867D601DFE987FCE8FC8F80000000000000004000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetoxy-18-[(2R,3S)-3-(tert-butoxycarbonylamino)-3-(3-fluoro-2-pyridyl)-2-hydroxy-propanoyl]oxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropoxy]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]eicos-1(19)-en-15-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,4<I>S</I>,6<I>S</I>,7<I>R</I>,10<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>S</I>,16<I>S</I>,18<I>S</I>)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2<I>R</I>,3<I>S</I>)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0<SUP>2,6</SUP>.0<SUP>7,14</SUP>.0<SUP>10,13</SUP>]icos-1(19)-en-15-yl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoranylpyridin-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-propanoyl]oxy-7,19,20,20-tetramethyl-16-oxidanyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetoxy-18-[(2R,3S)-3-(tert-butoxycarbonylamino)-3-(3-fluoro-2-pyridyl)-2-hydroxy-propanoyl]oxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]eicos-1(19)-en-15-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MODVSQKJJIBWPZ-VLLPJHQWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 881.41101714 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H60FN3O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 882.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 881.41101714 63 12 12 0 0 0 0 0 1 -1