[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
PubChem CID: 22524348
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C28H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGPZPQVOOMBQIF-KELBZJSMSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.211 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 596.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8163369714285733 |
| Inchi | InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24-,25-,26?,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients