(2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one
PubChem CID: 134149961
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3964282 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C24H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYLFKWDBVOTJDY-OMDOPDFPSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.658 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.285 |
| Compound Name | (2S,3S,5R,6R)-2-hydroxy-2,5-dimethyl-6-[(2S)-2-methylbutanoyl]-3-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 376.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6788022 |
| Inchi | InChI=1S/C24H40O3/c1-9-18(6)21(25)20-22(26)24(8,27)19(13-12-17(4)5)15-23(20,7)14-10-11-16(2)3/h11-12,18-20,27H,9-10,13-15H2,1-8H3/t18-,19-,20+,23+,24-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)[C@@H]1C(=O)[C@@]([C@H](C[C@@]1(C)CCC=C(C)C)CC=C(C)C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients