Rha(a1-6)Glc(b)-O-EtPh(4-OH)
PubChem CID: 5317004
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Is Pains | False |
| Molecular Formula | C20H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPUIKDUUKCQMNA-XXGVTNRTSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Rha(a1-6)Glc(b)-O-EtPh(4-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 446.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9662096064516134 |
| Inchi | InChI=1S/C20H30O11/c1-9-13(22)15(24)17(26)20(30-9)29-8-12-14(23)16(25)18(27)19(31-12)28-7-6-10-2-4-11(21)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/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)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients