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-2.9283 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 24 2 4 6 17 7 8 3 9 18 3 19 10 11 37 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE00000000000000000000000000000120000000244880000000000000000000001E00100800000D3CF18007030803C00600A800317314008000002000000808813800489310020081002F40000F97229F0183F0F0EF0C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-methyl-tridec-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-12-methyl-2-tridecenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxo-5<I>H</I>-pyrimidin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[2-[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[2-[5-[2,4-bis(oxidanylidene)-5H-pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-12-methyl-tridec-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-[2-(3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-6-[2-[5-(2,4-diketo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-methyl-tridec-2-enamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13,15,18,20-22,25-36,42,44,47-52H,4-10,12,14,16-17H2,1-3H3,(H2-,38,39,40,43,45,46,53)/p+1/b13-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBMLDQPRJCNYOE-ACCUITESSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 817.40825687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H61N4O16+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 817.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCCCCCCC/C=C/C(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 306 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 817.40825687 57 15 0 15 1 1 0 0 1 -1