[(3aR,4R,6E,9S,10E,11aR)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
PubChem CID: 44582776
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| Compound Synonyms | CHEMBL485507 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10E,11aR)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VHJHOLGPLWDVRH-HGGDYYTOSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(3aR,4R,6E,9S,10E,11aR)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0107164000000006 |
| Inchi | InChI=1S/C20H26O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h6,8,10-11,15-18,22H,4-5,7,9H2,1-3H3/b12-8+,14-6+/t11?,15-,16+,17+,18-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1C/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C=O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients