[(E)-2-[[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 163089308
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(E)-2-[[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OESVATDRGAHELW-CDFBNRCZSA-N |
| Fcsp3 | 0.48 |
| Logs | -2.246 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.803 |
| Compound Name | [(E)-2-[[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3235372000000014 |
| Inchi | InChI=1S/C25H30O9/c1-12-5-6-17-13(2)9-19(21-15(4)24(30)34-22(21)20(12)17)33-25(31)16(7-8-26)11-32-23(29)14(3)18(28)10-27/h5,7,17-22,26-28H,2-4,6,8-11H2,1H3/b16-7+/t17-,18+,19+,20-,21+,22+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/COC(=O)C(=C)[C@@H](CO)O)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients