[(1R,4aR,6R,7R,7aS)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID: 145956278
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| Compound Synonyms | CHEMBL4170203 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4aR,6R,7R,7aS)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C25H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMDICJACCIREMW-HMXZAHMDSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.554 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.579 |
| Compound Name | [(1R,4aR,6R,7R,7aS)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9394270000000016 |
| Inchi | InChI=1S/C25H40O10/c1-14(2)7-19(27)32-11-17-12-33-23(35-21(29)9-16(5)6)22-24(17,30)10-18(26)25(22,31)13-34-20(28)8-15(3)4/h12,14-16,18,22-23,26,30-31H,7-11,13H2,1-6H3/t18-,22+,23-,24+,25-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@@H]([C@H]2[C@@]1(C[C@H]([C@@]2(COC(=O)CC(C)C)O)O)O)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients