[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 44582750
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| Compound Synonyms | CHEMBL484271 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | WQBVXCQSQYBGGT-PTWQLLKMSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | [(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -2.6231164000000007 |
| Inchi | InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-16-8-11(2)6-7-15(22)12(3)9-17-18(16)13(4)19(23)25-17/h5-6,9,15-18,21-22H,4,7-8,10H2,1-3H3/b11-6+,12-9+,14-5-/t15-,16+,17+,18+/m0/s1 |
| Smiles | C/C=C(/CO)\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 |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C20H26O6 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients