Astragalin Heptaacetate
PubChem CID: 12900986
Connections displayed (default: 10).
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| Compound Synonyms | Astragalin Heptaacetate, CHEBI:67927, CHEMBL1774168, DTXSID801106510, 2636-51-3, Q27136400, [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate, 2-[4-(acetyloxy)phenyl]-4-oxo-3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-4H-chromene-5,7-diyl diacetate, 5,7-Bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-3-[(2,3,4,6-tetra-O-acetyl-I(2)-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C35H34O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNIDEUYQVRRKJJ-FZPNTLRJSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -5.001 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.678 |
| Compound Name | Astragalin Heptaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.175 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 742.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.519258026415095 |
| Inchi | InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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