Liguhodgcins A
PubChem CID: 60154789
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Liguhodgcins A, methyl (2S,4R,5R)-5-acetyloxy-2-((1S)-1-chloroethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate, methyl (2S,4R,5R)-5-acetyloxy-2-[(1S)-1-chloroethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate, CHEMBL2062982 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2S,4R,5R)-5-acetyloxy-2-[(1S)-1-chloroethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H19ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMKVYANLHODVDG-PTYMLPSESA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.67 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.231 |
| Compound Name | Liguhodgcins A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.087 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 306.74 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6655004000000004 |
| Inchi | InChI=1S/C13H19ClO6/c1-7-6-13(8(2)14,11(17)18-5)20-10(16)12(7,4)19-9(3)15/h7-8H,6H2,1-5H3/t7-,8+,12-,13-/m1/s1 |
| Smiles | C[C@@H]1C[C@@](OC(=O)[C@]1(C)OC(=O)C)([C@H](C)Cl)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Hodgsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all