10096170 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 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 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 26 26 26 27 27 27 28 28 29 30 30 30 31 31 31 32 33 33 34 13 14 16 22 10 43 15 34 17 60 23 29 61 34 10 13 19 35 11 36 12 14 16 23 37 38 20 17 18 39 25 26 27 21 40 41 30 33 25 31 22 28 24 24 29 42 44 45 46 47 48 49 32 50 32 51 52 53 54 55 56 57 58 59 62 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 10 19 13 35 2 1 10 3 11 9 36 2 1 15 4 18 17 39 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 3.7617 3.786 6.4762 4.6128 2.0091 6.384 7.2882 5.4614 5.6367 5.62 4.6681 4.652 4.7013 3.77 3.7526 3.786 2.8809 3.7642 6.5085 2.868 4.6359 4.652 5.518 5.518 2.876 3.3708 2.3909 5.534 6.428 6.52 2 6.4361 7.3686 4.6012 5.6427 5.6068 4.304 5.1023 4.2931 3.1524 3.5589 2.3427 7.019 3.9113 3.6746 2.8304 1.8504 2.0872 2.9314 5.5316 5.9001 6.5272 7.14 1.6921 1.4619 2.3079 6.9742 7.9091 7.3615 2.002 7.8287 4.0608 -3.8614 0.2928 -2.2527 3.8342 4.3041 -1.2072 0.2897 5.3441 -3.8542 -2.7693 -2.2487 -1.2072 -4.4039 -2.7765 3.3242 -0.7072 3.8141 2.3243 -4.3442 -2.2556 1.8343 0.7928 -0.7072 0.2928 -1.214 4.6859 2.9424 2.3621 0.7996 -5.3441 -2.7523 1.8412 -3.8342 4.8341 -4.4742 -2.1495 -4.8799 -4.8768 3.0204 2.4248 1.7392 -0.8979 -2.5523 4.3821 5.2264 4.9897 3.2462 2.4019 2.6386 2.982 -5.3512 -5.964 -5.3369 -2.2142 -3.0602 -3.2904 2.1492 -4.1379 -3.2142 4.924 0.5934 5.1379 8 8 5 6 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 2 2 9 10 11 11 12 12 14 15 16 20 21 21 22 23 24 28 29 16 22 19 3 12 14 16 23 20 4 25 25 22 28 24 24 29 32 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 796 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000346881000000000000914000001A00000800000D54A09803320E800006008802A05288000208002420000888010608C80D373686351A827960A5E0150BB907CAE8FC8EE100030800180000C200061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1-[[(1R,2S)-1,11-dihydroxy-2-isopropenyl-5-methyl-12-oxo-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]methyl]-2-hydroxy-2-methyl-propyl] formate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-2-(1-methylethenyl)-12-oxo-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-1-[(1<I>R</I>,2<I>S</I>)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1<I>H</I>-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] formate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] formate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-3-methyl-1-[(1R,2S)-5-methyl-1,11-bis(oxidanyl)-12-oxidanylidene-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-oxidanyl-butan-2-yl] methanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 formic acid [(1S)-1-[[(1R,2S)-1,11-dihydroxy-2-isopropenyl-12-keto-5-methyl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]methyl]-2-hydroxy-2-methyl-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H28O8/c1-12(2)15-10-32-24-13(3)8-17-20(21(24)22(15)29)23(30)19-16(28)7-6-14(25(19)34-17)9-18(33-11-27)26(4,5)31/h6-8,11,15,18,22,28-29,31H,1,9-10H2,2-5H3/t15-,18+,22-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOKVXLNHAYUYGV-FXCLAUTBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.17841785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H28O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C3=C1OCC(C3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(C)(C)O)OC=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)C[C@@H](C(C)(C)O)OC=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.17841785 34 3 3 0 0 0 0 0 1 -1