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Eurycomanol 2-O-beta-D-glucopyranoside

PubChem CID: 101637225

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Compound Synonyms Eurycomanol 2-O-beta-D-glucopyranoside, Eurycomanol 2-O-, A-D-glucopyranoside, HY-N12077, CS-0891503
Topological Polar Surface Area 236.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 1140.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
Prediction Hob 0.0
Xlogp -4.7
Molecular Formula C26H36O14
Prediction Swissadme 0.0
Inchi Key XWUBEYICEUBFTO-ATAJOHBKSA-N
Fcsp3 0.8076923076923077
Logs -2.683
Rotatable Bond Count 3.0
Logd -0.465
Compound Name Eurycomanol 2-O-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 572.211
Formal Charge 0.0
Monoisotopic Mass 572.211
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 572.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -0.2434720000000014
Inchi InChI=1S/C26H36O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,10-19,21-22,27-33,35-36H,2,5-7H2,1,3H3/t10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,21+,22+,23+,24+,25-,26-/m0/s1
Smiles CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0