Hirusutolide
PubChem CID: 44579872
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| Compound Synonyms | hirusutolide, methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo(9.3.0.03,5)tetradec-8-ene-8-carboxylate, methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate, CHEMBL489197 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,3R,5R,8E,11R)-3-methyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-ene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXOSBNBCTRYGNH-JHMSBIDHSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.366 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.533 |
| Compound Name | Hirusutolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7741522 |
| Inchi | InChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H](C/C=C(\CC[C@H]1O2)/C(=O)OC)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients