Isotenuifolide
PubChem CID: 44557420
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| Compound Synonyms | isotenuifolide, CHEMBL1077858, (3E,4S)-3-heptacosylidene-4-hydroxy-5-methylideneoxolan-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4S)-3-heptacosylidene-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.8 |
| Molecular Formula | C32H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXXMEENDMWGIGU-SZXJBNFZSA-N |
| Fcsp3 | 0.84375 |
| Logs | -6.689 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.674 |
| Compound Name | Isotenuifolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 490.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.908140600000001 |
| Inchi | InChI=1S/C32H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(33)29(2)35-32(30)34/h28,31,33H,2-27H2,1H3/b30-28+/t31-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all