10391477 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 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 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 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 31 31 31 32 33 33 35 35 35 36 36 36 16 20 20 26 18 55 21 60 23 61 25 62 30 35 29 63 32 36 34 67 12 13 16 37 14 18 38 15 19 39 17 40 41 17 22 42 43 24 44 45 27 28 21 46 23 47 29 48 25 49 30 50 26 51 31 52 32 53 33 54 30 56 57 58 34 34 59 64 65 66 68 69 70 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 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 11 12 13 16 37 1 1 12 11 14 18 38 1 1 13 11 19 15 39 2 1 20 1 21 2 46 2 1 21 4 20 23 47 1 1 23 5 21 25 49 1 1 25 6 26 23 51 2 1 26 2 31 25 52 2 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 6.001 4.269 8.5991 6.001 4.269 2.5369 10.3851 8.6112 5.135 3.403 6.8671 7.7331 6.8671 8.5991 7.7331 6.001 8.5991 7.7331 6.001 5.135 5.135 7.717 4.269 9.5091 3.403 3.403 6.001 5.135 8.6151 9.5172 2.5369 5.135 4.269 4.269 11.2492 4.269 6.8671 8.27 6.3301 8.8112 9.2097 5.789 5.3905 7.1225 7.521 5.135 5.135 7.1765 3.732 10.0424 3.403 3.403 6.538 5.135 8.5991 2.8469 2 2.2269 3.732 6.538 3.732 2 9.147 10.9371 11.7849 11.5612 2.866 4.579 3.732 3.959 -1.345 -1.345 -1.845 -3.345 -4.345 -3.345 3.2001 4.2242 4.155 3.155 0.155 -0.345 1.155 0.155 1.655 -0.345 1.155 -1.345 1.655 -1.845 -2.845 2.6965 -3.345 1.6618 -2.845 -1.845 2.655 1.155 3.2243 2.7034 -1.345 3.155 1.655 2.655 2.6968 4.655 -0.465 -0.655 0.845 -0.4276 0.2627 0.2376 -0.4527 -1.2373 -1.9276 -1.225 -3.465 3.0003 -3.655 1.3457 -3.465 -1.225 2.965 0.535 -2.465 -0.8081 -1.035 -1.8819 1.345 -3.035 -4.655 -3.035 4.5363 2.161 2.3847 3.2325 2.845 5.1919 4.965 4.1181 6 5 5 8 8 8 8 8 5 6 8 6 8 5 6 8 8 8 8 8 11 12 13 15 15 17 19 19 20 21 22 23 24 25 26 27 28 29 32 33 16 18 19 17 22 24 27 28 1 4 29 5 30 6 31 32 33 30 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C000000000000000000000000000000000000003460C1000000000000C14000001A00000800000D14B09803320E800006008002204200000208002020000888000688881D362286311AA2702325C0110FB807C0E0FC0EA000010000104000C000060000208000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-6-methoxy-tetralin-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-[[(1<I>S</I>,2<I>R</I>,3<I>R</I>)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-3-(hydroxymethyl)-6-methoxy-1-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyl-oxane-3,4,5-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-3-methylol-tetralin-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPJFPMQEUVMUKU-CDDCGRQRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.21519728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OCC2C(CC3=CC(=C(C=C3C2C4=CC(=C(C=C4)O)OC)O)OC)CO)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H](CC3=CC(=C(C=C3[C@@H]2C4=CC(=C(C=C4)O)OC)O)OC)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.21519728 36 8 8 0 0 0 0 0 1 -1