(4S,5R)-3,3,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexan-1-one
PubChem CID: 10948765
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| Compound Synonyms | CHEMBL3608837 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,5R)-3,3,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C19H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWYYUGZOATVEPK-UAXCAKATSA-N |
| Fcsp3 | 0.9473684210526316 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (4S,5R)-3,3,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2634388000000003 |
| Inchi | InChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h10-11,13-18,20,22-24H,5-9H2,1-4H3/t10-,11-,13+,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)CC([C@H]1CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients