Isomahubannolide-23
PubChem CID: 46237230
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| Compound Synonyms | Isomahubannolide-23, CHEMBL1080352, (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one, (4r,3e)-4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C23H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQZLNCJQWPKOOM-KGAYOUTBSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -5.277 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.16 |
| Compound Name | Isomahubannolide-23 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.645034000000001 |
| Inchi | InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCC/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 Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all