(2S,3R,4R,5S,6R)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21550289
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Is Pains | False |
| Molecular Formula | C15H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYCXYIWXBJWWIL-SPSARHLVSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[[(1S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 364.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.2692486000000003 |
| Inchi | InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10-,11-,12?,13+,14+,15?/m1/s1 |
| Smiles | C1CO[C@H]([C@H]2[C@@H]1[C@@H](C3C2(O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients