16052015 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 15 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 26 26 27 27 28 28 29 29 29 30 31 31 32 32 33 33 34 36 36 37 37 38 38 39 39 40 41 42 42 44 44 44 45 45 45 46 46 46 14 15 16 17 20 26 24 25 26 31 29 39 25 28 65 36 39 30 66 34 42 35 42 40 45 41 46 43 78 79 19 20 24 47 21 25 48 22 49 23 27 50 23 32 33 51 52 28 53 37 38 30 54 30 31 55 56 36 57 34 58 35 59 35 60 61 41 62 40 63 44 64 43 43 67 68 69 70 71 72 73 74 75 76 77 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 18 19 20 24 47 3 1 19 18 21 25 48 1 1 20 2 18 22 49 3 1 21 19 23 27 50 1 1 26 2 28 4 53 2 1 28 7 26 30 54 1 1 29 5 30 31 55 1 1 30 9 29 28 56 2 1 31 4 29 36 57 1 1 39 5 8 44 64 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 10.3312 4.269 7.199 5.135 4.2529 8.5826 2.5369 6.053 2.5369 3.4493 4.9012 10.3312 8.5991 10.3312 10.3312 11.3312 9.3312 6.001 6.8671 5.135 6.8671 5.135 6.001 6.2102 7.6041 4.269 7.7331 3.403 4.269 3.403 5.135 4.225 6.0171 4.217 5.1191 6.045 7.7331 8.5991 5.151 9.4651 8.5991 3.8713 9.4651 5.1471 11.1972 7.7331 5.4999 7.644 5.135 7.404 6.2111 5.5938 3.732 2.866 5.0018 3.403 5.8678 3.6917 6.5576 6.2496 6.6567 7.1962 8.5991 4.6123 2 2.5369 3.2817 4 5.7671 5.1447 4.5271 10.8872 11.7341 11.5072 7.4231 7.1962 8.0431 10.8681 11.6412 -4.3796 0.1204 1.1952 1.6204 4.1619 0.0812 1.1204 4.1688 3.1204 -3.6229 -4.4612 -1.3796 -4.3796 -3.3796 -5.3796 -4.3796 -4.3796 0.1204 -0.3796 -0.3796 -1.3796 -1.3796 -1.8796 1.0922 0.2875 1.1204 -1.8796 1.6204 3.1204 2.6204 2.6204 -1.8865 -2.9211 -2.9281 -3.4489 3.1272 -2.8796 -1.3796 4.6896 -1.8796 -3.3796 -4.5685 -2.8796 5.6896 -1.8796 -4.8796 0.4855 -0.7243 0.2404 -1.0696 1.7122 1.1582 0.8104 1.9304 3.551 3.2404 2.1897 -1.5703 -3.2249 2.5419 3.2286 -3.1896 -0.7596 4.9965 1.4304 3.7404 -4.7603 -5.175 5.692 6.3096 5.6872 -2.4166 -2.1896 -1.3427 -4.3427 -5.1896 -5.4166 -5.6896 -3.8427 3 5 3 6 8 8 8 5 8 8 6 5 5 6 8 8 8 8 8 6 8 8 18 19 20 21 22 22 23 26 27 27 28 29 30 31 32 33 34 37 38 39 40 41 24 48 2 27 23 32 33 2 37 38 7 55 9 57 34 35 35 41 40 44 43 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783E020000000000000000000000000001224000003468C1020000000048D14000001A00000820000D14B09803320E80000710884220D208800208002020000088010688881D373284311AA2702225C0150FA807CAE8FC8EA000010800104000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8<I>a</I><I>R</I>,9<I>R</I>)-5-[[(2<I>R</I>,4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,8<I>R</I>,8<I>a</I><I>S</I>)-7,8-dihydroxy-2-methyl-4,4<I>a</I>,6,7,8,8<I>a</I>-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5<I>a</I>,6,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxidanylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-keto-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15?,20-,21-,22+,23-,24-,25?,27-,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIQODXNTTZAGID-PXUPSGQQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.15062196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H33O16P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3C4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 207 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.15062196 46 10 8 2 0 0 0 0 1 -1