[(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] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate
PubChem CID: 14488488
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4175998 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VABYOPAMRUWQJA-UNZWAHPNSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.081 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.077 |
| 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] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.038235600000001 |
| Inchi | InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-9-8-17(12-26)24(30)34-19-10-14(3)6-7-18(27)15(4)11-20-21(19)16(5)23(29)33-20/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11+,17-8+/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)/C(=C/COC(=O)C(C(C)C)O)/CO)C(=C)C(=O)O2)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients