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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 6.3301 6.8301 6.8301 8.5622 3.732 8.5622 5.0981 9.4282 4.598 10.9282 7.1962 7.8302 5.0981 7.8301 6.8301 8.4282 9.4282 11.4282 7.1962 2.866 6.8301 12.0263 12.0263 3.732 10.2942 6.3301 4.598 5.4641 6.8301 4.5981 5.4641 7.6962 5.9641 7.6962 5.9641 5.4641 8.5622 6.3302 7.3302 9.4282 5.0981 7.6962 9.9282 10.2942 9.4282 9.9282 10.9282 6.3302 11.4282 2.866 7.6962 12.4282 11.1603 2 11.1603 11.1603 4.0611 6.2002 6.2932 4.5981 5.8626 5.0656 7.6962 5.9641 8.2331 5.9641 5.4641 8.0252 3.732 6.3302 9.9651 4.4875 4.886 3.732 7.1592 9.3082 9.0991 9.7573 4.5611 9.1182 10.2382 11.5482 4.598 5.7196 6.1181 11.7382 8.3067 7.9082 7.7332 8.4501 9.7573 4.5611 12.4282 13.0482 12.4282 11.4703 1.69 1.4631 2.31 6.2932 8.1182 9.7382 12.0482 7.1962 6.8301 10.5403 11.1603 11.7803 -3.6235 -1.7575 1.2425 1.2425 -2.1235 -0.7575 -0.7575 3.7425 -5.6235 4.6085 -5.1235 -3.4895 2.2425 -1.7575 2.2425 5.4745 7.2066 7.2066 -7.1235 -2.6235 4.2425 2.2425 1.2425 -4.1235 1.2425 -2.6235 -3.6235 -4.1235 -0.7575 -2.6235 -2.1235 -0.2575 -0.2575 0.7425 0.7425 -5.1235 2.2425 -5.6235 -2.6235 2.7425 1.2425 2.7425 4.6085 2.2425 5.4745 6.3406 6.3406 -6.6235 5.4745 -3.6235 3.7425 5.4745 2.7425 -4.1235 0.7425 -0.2575 -3.3134 -4.5485 -1.0675 -2.0035 -1.6486 -1.6486 -0.8775 -0.8775 0.4325 1.3625 -5.7435 1.9325 -4.7435 -5.0035 3.0525 1.3502 0.6599 -1.5035 3.0525 4.6085 -0.4475 1.9325 -0.4475 6.0115 6.8775 6.3406 -6.2435 -6.5159 -7.2062 4.9376 3.6348 4.3251 -5.4335 -3.4896 0.9325 2.5525 4.8545 5.4745 6.0945 3.2794 -3.5866 -4.4335 -4.6605 2.5525 6.0115 7.7435 7.2066 -7.7435 4.8625 -0.2575 -0.8775 -0.2575 5 6 6 5 5 6 5 5 5 5 6 6 6 6 5 6 5 6 6 6 26 27 28 29 30 32 33 34 35 36 37 38 40 42 43 44 45 46 47 49 2 24 58 2 5 6 7 4 41 9 4 11 8 15 8 25 16 17 18 52 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3E00000000000000000000000000000000000000244890000000000000000000001E0010080000083CF18007020802C00600080009909802000000000000000081C80000131016008024274000073600970001FAFDAFD000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]hexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetamido-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,2-bis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-4-keto-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LAQPKDLYOBZWBT-NYLDSJSYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 820.29608591 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H52N2O23 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 820.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 411 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 820.29608591 56 20 20 0 0 0 0 0 1 8