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2''-O-Acetyl-3'-O-Methylrutin

PubChem CID: 10032376

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Compound Synonyms CHEMBL499959, 2''-O-Acetyl-3'-O-Methylrutin, BDBM50260165, [(2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate, 3''-O-methylquercetin3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside
Topological Polar Surface Area 261.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1150.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P07943
Iupac Name [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C30H34O17
Prediction Swissadme 0.0
Inchi Key HVTVSIKZCOWXGV-HWXBTJPQSA-N
Fcsp3 0.4666666666666667
Logs -4.021
Rotatable Bond Count 9.0
Logd 0.171
Compound Name 2''-O-Acetyl-3'-O-Methylrutin
Prediction Hob Swissadme 0.0
Exact Mass 666.18
Formal Charge 0.0
Monoisotopic Mass 666.18
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 666.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -3.0259418936170235
Inchi InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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