(Z)-4-[(1S,4R,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
PubChem CID: 71654867
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| Compound Synonyms | CHEMBL2392478 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z)-4-[(1S,4R,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C19H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSDJVCFZKFOLGV-WWQUKUJDSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (Z)-4-[(1S,4R,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 372.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2728396000000006 |
| Inchi | InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,12-18,20,22-24H,7-9H2,1-4H3/b6-5-/t10-,12+,13+,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | C[C@H]1C[C@H](CC([C@@H]1/C=C\C(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients