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Subamolide B

PubChem CID: 16104907

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Compound Synonyms SUBAMOLIDE B, (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one, CHEMBL220075, 925213-54-3
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 391.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
Prediction Hob 0.0
Xlogp 6.5
Molecular Formula C20H36O4
Prediction Swissadme 0.0
Inchi Key YLCXJNOKPGBEPM-DPBVHHOFSA-N
Fcsp3 0.85
Logs -4.257
Rotatable Bond Count 13.0
Logd 3.705
Compound Name Subamolide B
Prediction Hob Swissadme 0.0
Exact Mass 340.261
Formal Charge 0.0
Monoisotopic Mass 340.261
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 340.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -5.162924799999999
Inchi InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3/b17-16+/t18-,20-/m1/s1
Smiles CCCCCCCCCCCCC/C=C/1\[C@H]([C@](OC1=O)(C)OC)O
Nring 1.0
Defined Bond Stereocenter Count 1.0