[(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] furan-3-carboxylate
PubChem CID: 145974573
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| Compound Synonyms | CHEMBL4176798 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXUMNVNLINMBHO-NYHUHMFYSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.794 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.27 |
| Compound Name | [(3aR,4R,6E,9S,10Z,11aR)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.430764612121214 |
| Inchi | InChI=1S/C25H30O8/c1-13(2)22(26)25(29)31-18-7-6-14(3)10-19(33-24(28)17-8-9-30-12-17)21-16(5)23(27)32-20(21)11-15(18)4/h6,8-9,11-13,18-22,26H,5,7,10H2,1-4H3/b14-6+,15-11-/t18-,19+,20+,21+,22?/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)C3=COC=C3)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients