Chlorotuberoside
PubChem CID: 70696678
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| Compound Synonyms | Chlorotuberoside, methyl (1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylate, methyl (1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, CHEMBL2048641 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C17H25ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPHGTIKABPVQGU-OQIUXGSESA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Chlorotuberoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.109 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.109 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7878398000000009 |
| Inchi | InChI=1S/C17H25ClO11/c1-17(25)8-7(10(21)13(17)18)5(14(24)26-2)4-27-15(8)29-16-12(23)11(22)9(20)6(3-19)28-16/h4,6-13,15-16,19-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,15+,16+,17-/m1/s1 |
| Smiles | C[C@]1([C@@H]2[C@H]([C@@H]([C@H]1Cl)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients