Plakortide F
PubChem CID: 10450815
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| Compound Synonyms | Plakortide F, methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate, methyl 2-((3S,4S,6S)-4,6-diethyl-6-((E)-4-ethyloct-5-enyl)dioxan-3-yl)acetate, CHEMBL482405, SCHEMBL7220898, 173240-53-4 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C21H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOIXERUBSWWODE-RQGNMBLMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.656 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.934 |
| Compound Name | Plakortide F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0071922 |
| Inchi | InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21-/m0/s1 |
| Smiles | CC/C=C/C(CC)CCC[C@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all