(4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
PubChem CID: 163014444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZOPSAFLRCYJCX-CODAKJSOSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.423 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.199 |
| Compound Name | (4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8256404000000002 |
| Inchi | InChI=1S/C19H30O7/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/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1C=C[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients