2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 5320827
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| Topological Polar Surface Area | 286.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C26H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQCSCAWRXKPACJ-FEYSWINJSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.727 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.467 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.954405437209305 |
| Inchi | InChI=1S/C26H28O17/c27-6-13-15(31)17(33)20(36)25(41-13)39-8-4-11(30)14-12(5-8)40-22(7-1-2-9(28)10(29)3-7)23(16(14)32)42-26-21(37)18(34)19(35)24(38)43-26/h1-5,13,15,17-21,24-31,33-38H,6H2/t13-,15-,17+,18-,19+,20-,21-,24-,25-,26+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients