(9S,13S,16S)-d10-12-PhytoF(12S,15S)
PubChem CID: 102339348
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (9S,13S,16S)-d10-12-PhytoF[12S,15S], (S,E)-9-hydroxy-11-((2S,3S,5S)-3-hydroxy-5-((S)-1-hydroxypropyl)tetrahydrofuran-2-yl)undec-10-enoic acid, (9S,13S,16S)-d10-12-PhytoF(12S,15S), (E,9S)-9-hydroxy-11-((2S,3S,5S)-3-hydroxy-5-((1S)-1-hydroxypropyl)oxolan-2-yl)undec-10-enoic acid, (E,9S)-9-hydroxy-11-[(2S,3S,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid, LMFA02040065 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E,9S)-9-hydroxy-11-[(2S,3S,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHWUKOCNOLCGLB-OAEUSZHOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.987 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.553 |
| Compound Name | (9S,13S,16S)-d10-12-PhytoF(12S,15S) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3301776 |
| Inchi | InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m0/s1 |
| Smiles | CC[C@@H]([C@@H]1C[C@@H]([C@@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients