(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one
PubChem CID: 156015471
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| Compound Synonyms | CHEMBL4640933 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVLOYALGRHXVME-HXMPFHBQSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.321 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.91 |
| Compound Name | (4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8194278 |
| Inchi | InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h5-6,16-17,20,22,24,26-27H,2-4,7-15,18-19H2,1H3/b6-5-/t20-,22+,23-/m0/s1 |
| Smiles | CCCC/C=C\CCCCCCCCC[C@@H](C[C@@]1(CC(=O)C=C[C@H]1O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Choerospondias Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients