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(1R,4aR,7aR)-7-(benzoyloxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

PubChem CID: 162994203

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Topological Polar Surface Area 161.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 818.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (1R,4aR,7aR)-7-(benzoyloxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C23H26O11
Prediction Swissadme 0.0
Inchi Key VHXWCNIVKFIXLB-DIIOWLBPSA-N
Fcsp3 0.4782608695652174
Logs -1.953
Rotatable Bond Count 8.0
Logd 1.095
Compound Name (1R,4aR,7aR)-7-(benzoyloxymethyl)-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 478.148
Formal Charge 0.0
Monoisotopic Mass 478.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 478.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.188478235294119
Inchi InChI=1S/C23H26O11/c1-30-22-17(25)16(24)18(26)23(34-22)33-21-15-12(7-8-13(15)14(10-32-21)19(27)28)9-31-20(29)11-5-3-2-4-6-11/h2-7,10,13,15-18,21-26H,8-9H2,1H3,(H,27,28)/t13-,15-,16-,17-,18+,21+,22-,23+/m0/s1
Smiles CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@@H](CC=C3COC(=O)C4=CC=CC=C4)C(=CO2)C(=O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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