methyl (2S,3S,3aR,6R,7S,7aR)-3-hydroxy-7-[(2S)-2-hydroxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylate
PubChem CID: 162665034
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| Compound Synonyms | CHEMBL4782833 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S,3S,3aR,6R,7S,7aR)-3-hydroxy-7-[(2S)-2-hydroxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXJOGMJUQSQIAL-NXMDGZGQSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.96 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.197 |
| Compound Name | methyl (2S,3S,3aR,6R,7S,7aR)-3-hydroxy-7-[(2S)-2-hydroxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-1,2,4,5,6,7a-hexahydroindene-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.486476000000001 |
| Inchi | InChI=1S/C21H32O7/c1-11-6-7-20(3)15(9-13(18(25)27-5)21(20,4)26)19(11,2)10-14(22)12-8-16(23)28-17(12)24/h8,11,13-15,17,22,24,26H,6-7,9-10H2,1-5H3/t11-,13-,14+,15-,17?,19+,20-,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3O)O)C[C@@H]([C@]2(C)O)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients