[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
PubChem CID: 122177456
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| Compound Synonyms | CHEMBL3577085 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C26H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSXJYOHRZPZKFQ-GKHVAPFLSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.45 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.214 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 460.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.444815400000001 |
| Inchi | InChI=1S/C26H36O7/c1-15(2)23(29)33-22-21(32-17(4)27)25(6)16(3)9-8-10-19(25)24(5,26(22,7)30)12-11-18-13-20(28)31-14-18/h9,11-13,15,19,21-22,30H,8,10,14H2,1-7H3/b12-11+/t19-,21+,22+,24-,25+,26+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C(C)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients