439177 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 42 43 43 44 44 45 45 23 26 22 28 26 27 28 35 29 37 24 68 32 39 25 69 37 42 30 74 31 75 33 78 34 79 36 80 38 81 39 82 40 83 41 84 43 85 44 86 45 87 23 24 46 29 47 25 48 26 49 50 30 32 51 31 52 53 54 36 55 33 56 43 57 34 58 35 59 44 60 39 61 38 62 40 63 64 41 65 42 66 45 67 70 71 72 73 76 77 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 2 24 23 46 2 1 23 1 22 29 47 1 1 24 6 22 25 48 1 1 25 8 26 24 49 2 1 26 1 25 3 50 2 1 27 3 30 32 51 1 1 28 2 4 31 52 1 1 30 10 27 36 55 1 1 31 11 28 33 56 1 1 32 7 27 43 57 1 1 33 12 34 31 58 2 1 34 13 33 35 59 1 1 35 4 34 44 60 1 1 36 14 39 30 61 2 1 37 5 9 38 62 1 1 38 15 37 40 63 1 1 39 7 36 16 64 2 1 40 17 41 38 65 2 1 41 18 40 42 66 1 1 42 9 41 45 67 1 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 7.7331 6.001 9.4651 6.8671 6.001 7.7331 10.3312 9.4651 4.269 7.7331 4.269 4.269 6.001 7.7331 6.001 9.4651 4.269 2.5369 12.0632 7.7331 2.5369 6.8671 6.8671 7.7331 8.5991 8.5991 9.4651 6.001 6.001 8.5991 5.135 10.3312 5.135 6.001 6.8671 8.5991 5.135 5.135 9.4651 4.269 3.403 3.403 11.1972 7.7331 2.5369 6.3301 6.8671 7.1962 8.5991 8.5991 10.0021 5.4641 5.789 5.3905 8.5991 4.5981 10.8681 5.135 6.538 7.404 8.0622 5.135 5.135 8.9282 3.732 3.403 3.403 8.27 10.0021 11.5957 10.7987 7.9451 8.3437 7.1962 3.732 1.9264 2.3249 4.269 5.4641 7.7331 6.538 10.0021 3.732 2 12.6002 8.27 2 -1 1 -1 2.5 -2 2 -3.5 1 -2 -2 2 4 5 -4 -4 -5 -5 -4 -2.5 5 -1 0.5 -0.5 1 0.5 -0.5 -2 2 -1 -2.5 2.5 -2.5 3.5 4 3.5 -3.5 -2.5 -3.5 -4 -4 -3.5 -2.5 -2 4 -2 0.19 -1.12 1.31 1.12 -1.12 -1.69 1.69 -0.4174 -1.1077 -1.88 2.81 -2.81 4.12 4.31 3.19 -3.19 -1.88 -4.12 -4.31 -4.31 -4.12 -1.88 2.31 0.69 -1.525 -1.525 3.4174 4.1077 -2.31 2.31 -1.8923 -2.5826 4.62 5.31 -4.62 -3.69 -5.31 -5.31 -3.69 -2.19 5.31 -0.69 5 6 6 5 5 6 6 5 6 5 5 6 5 6 6 6 6 5 6 5 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 2 29 6 8 3 3 2 10 11 43 12 13 44 14 5 15 16 17 18 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 918 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783E00000000000000000000000000000000000000244891200000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-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>S</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-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,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-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 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-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/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,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 BYSGBSNPRWKUQH-UJDJLXLFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8.5 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)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)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)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 20 20 0 0 0 0 0 1 -1