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Catechin Pentaacetate

PubChem CID: 5315742

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Compound Synonyms Catechin pentaacetate, 16198-01-9, (+)-Catechin-pentaacetate, CatechinPentaacetate, [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate, (+)-Catechin pentaacetate, 2H-1-Benzopyran-3,5,7-triol, 2-[3,4-bis(acetyloxy)phenyl]-3,4-dihydro-, 3,5,7-triacetate, (2R,3S)-, Catechol, pentaacetate, (+)-, ((2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl) acetate, 2-(Acetyloxy)-5-((2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl acetic acid, 2-(Acetyloxy)-5-[(2R,3S)-3,5,7-tris(acetyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetic acid, Spectrum_001742, (+)-Catechin pentaacetate, Catechin pentaacetate, SpecPlus_000341, Spectrum2_001767, Spectrum3_001723, Spectrum4_001904, Spectrum5_000588, BSPBio_003366, KBioGR_002494, KBioSS_002222, DivK1c_006437, SCHEMBL719419, SPECTRUM1600537, SPBio_001633, CHEMBL3039154, KBio1_001381, KBio2_002222, KBio2_004790, KBio2_007358, KBio3_002586, HY-N3555, CCG-38817, AKOS027288977, NCGC00178114-01, FS-10446, CS-0023835
Topological Polar Surface Area 141.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 855.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q9Y6L6, Q9NPD5, n.a.
Iupac Name [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
Prediction Hob 1.0
Xlogp 2.4
Molecular Formula C25H24O11
Prediction Swissadme 0.0
Inchi Key BKYWAYNSDFXIPL-LOSJGSFVSA-N
Fcsp3 0.32
Logs -5.056
Rotatable Bond Count 11.0
Logd 1.744
Compound Name Catechin Pentaacetate
Prediction Hob Swissadme 0.0
Exact Mass 500.132
Formal Charge 0.0
Monoisotopic Mass 500.132
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 500.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.9880938666666688
Inchi InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1
Smiles CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0