[(3aS,4R,5E,9E,11S,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-11-yl] 3-methylbutanoate
PubChem CID: 162848711
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,5E,9E,11S,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-11-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYVHAPROKWELKE-OWGXCHQZSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.248 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.92 |
| Compound Name | [(3aS,4R,5E,9E,11S,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-11-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3680218 |
| Inchi | InChI=1S/C20H28O5/c1-11(2)9-16(22)24-18-13(4)8-6-7-12(3)10-15(21)17-14(5)20(23)25-19(17)18/h8,10-11,15,17-19,21H,5-7,9H2,1-4H3/b12-10+,13-8+/t15-,17+,18+,19-/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H]([C@H](/C(=C/CC1)/C)OC(=O)CC(C)C)OC(=O)C2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients