Alatolide
PubChem CID: 6325145
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| Compound Synonyms | Alatolide, CHEMBL405877 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,4S,6E,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAKJNLGPQQXWAV-DNUXXQPYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.578 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.524 |
| Compound Name | Alatolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2999482 |
| Inchi | InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5+,14-8-/t15-,16+,17+/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1C/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all