(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
PubChem CID: 11023984
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C18H35NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYEFYAVFLNSXSK-NXOAAHMSSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -2.542 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.654 |
| Compound Name | (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5917821999999995 |
| Inchi | InChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients