1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71747858
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2409388 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C28H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CILQFZIBQRFPNJ-OZVCLTGPSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.712 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.019 |
| Compound Name | 1,2,5,6-tetramethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.830651345454548 |
| Inchi | InChI=1S/C28H34O16/c1-36-12-6-5-11-16(24(12)38-3)20(32)17-13(7-14(37-2)25(39-4)26(17)42-11)43-28-23(35)21(33)19(31)15(44-28)9-41-27-22(34)18(30)10(29)8-40-27/h5-7,10,15,18-19,21-23,27-31,33-35H,8-9H2,1-4H3/t10-,15-,18+,19-,21+,22-,23-,27+,28-/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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