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8.5991 7.7331 13.7565 6.001 5.135 4.269 3.403 3.403 4.269 4.269 14.6129 15.3979 12.6002 13.3655 10.3312 12.0632 9.7942 10.6603 13.3836 13.9169 6.8671 8.5991 9.2531 8.8546 6.8671 8.5991 7.1962 13.4279 13.1816 5.3905 5.789 5.135 3.732 2.866 3.403 4.8059 16.1062 16.2809 12.9292 9.4651 10.6603 15.0831 5.4641 10.0021 7.1962 4.0569 3.6584 14.3707 3.732 2 2.5369 5.135 -0.0264 1.3396 -0.0264 -1.0264 -1.0264 0.0123 2.176 1.9736 1.9736 2.9736 -0.0264 1.4736 -0.8136 -3.0264 -3.0264 -4.0264 3.73 -1.0264 -0.0264 1.9736 3.4736 0.4736 0.6815 1.676 0.4736 2.0827 0.4736 1.4736 1.4736 1.9736 -0.5046 -1.5264 -0.0264 -1.5264 -2.5264 -2.5264 -3.0264 3.0609 -1.0264 0.4736 -0.0264 0.4736 1.4736 1.9736 2.9736 0.0826 1.3383 0.7836 2.2432 -0.1464 2.0936 1.1636 2.2836 -0.5262 -1.1186 -0.9064 -0.9064 0.5562 -0.1341 -3.1465 -3.1465 -3.3364 3.5867 2.8286 -0.9188 -1.6091 -0.1464 -0.3365 0.7836 2.0936 2.2836 0.2039 1.866 2.5936 2.5936 3.2836 -1.4201 -2.7164 -2.7164 -4.3364 3.5562 2.8659 4.3364 -1.3364 0.2836 2.5936 4.0935 6 6 5 5 6 6 5 5 6 5 6 5 6 5 6 6 5 5 5 22 23 24 25 26 27 28 29 30 32 34 35 36 37 40 41 42 43 44 1 6 7 1 38 33 8 9 10 39 5 14 15 16 11 18 19 20 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 933 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783E00000000000000000000000000000120000000244890000000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQZIYBXSHAGNOE-XNSRJBNMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.22185834 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H42O21 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 348 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.22185834 45 19 19 0 0 0 0 0 1 -1