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(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 57391287

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Compound Synonyms CHEMBL1956943
Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 577.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id n.a.
Iupac Name (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C21H36O7
Prediction Swissadme 1.0
Inchi Key PXMONFDWFWAIMC-MPSLSGHYSA-N
Fcsp3 0.9047619047619048
Logs -2.513
Rotatable Bond Count 5.0
Logd 2.533
Compound Name (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 400.246
Formal Charge 0.0
Monoisotopic Mass 400.246
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 400.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.4089744
Inchi InChI=1S/C21H36O7/c1-20(2,28-19-18(26)17(25)16(24)15(11-23)27-19)13-6-8-21(3)7-4-5-12(10-22)14(21)9-13/h5,13-19,22-26H,4,6-11H2,1-3H3/t13-,14+,15-,16-,17+,18-,19+,21-/m1/s1
Smiles C[C@]12CCC=C([C@@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0