313325 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 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 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 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 26 26 27 28 28 29 30 30 10 15 12 40 13 42 14 43 19 47 21 24 50 25 51 30 52 11 12 31 16 17 32 13 33 14 34 15 35 19 36 18 22 20 23 21 24 37 38 21 25 26 39 28 41 27 29 27 30 44 29 45 46 48 49 1 1 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 10 1 11 12 31 3 1 11 10 16 17 32 3 1 12 2 10 13 33 3 1 13 3 12 14 34 3 1 14 4 13 15 35 3 1 15 1 14 19 36 3 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 3.8 6.3981 6.3981 4.666 2.934 4.666 6.4144 2.9176 9.0641 4.666 4.666 5.5321 5.5321 4.666 3.8 5.5321 3.8 5.5321 2.934 3.8 4.666 6.426 2.9061 6.426 2.9061 7.3321 7.3321 2 2 8.1962 4.1291 5.203 5.5321 6.069 5.203 3.2631 2.3234 2.7219 6.4188 6.935 2.9132 6.3981 5.203 7.8678 1.4643 1.4643 2.397 8.5929 7.7958 6.9478 2.3843 9.5998 1.0204 0.5204 2.5204 3.5204 3.5204 -3.4796 -3.5142 -3.5142 -0.9521 0.5204 -0.4796 1.0204 2.0204 2.5204 2.0204 -0.9796 -0.9796 -1.9796 2.5204 -1.9796 -2.4796 -0.4449 -0.4449 -2.5143 -2.5143 -0.9588 -2.0004 -0.9588 -2.0004 -0.4555 0.2104 -0.1696 0.4004 1.7104 2.8304 1.7104 2.628 1.9378 0.175 0.8304 0.175 3.1404 3.8304 -2.3125 -0.6467 -2.3125 3.8304 0.021 0.0179 -3.8304 -3.8304 -0.64 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 14 15 16 16 17 17 18 20 22 23 24 25 26 28 1 17 2 3 4 19 18 22 20 23 24 25 26 28 27 29 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003460C1000000000000C14000001A00000800000D14A098023006800006008802A05200000200002420000888010608C809363682151282714025E0110B9907C8ECFCCEC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-10H-anthracen-9-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10<I>H</I>-anthracen-9-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(hydroxymethyl)-10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,8-bis(oxidanyl)-10H-anthracen-9-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,8-dihydroxy-3-methylol-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)-10H-anthracen-9-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFHJQYHRLPMKHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.12638228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.12638228 30 6 0 6 0 0 0 0 1 -1