[6-Hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID: 4490287
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGDMXWQJUGENQP-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.616 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.231 |
| Compound Name | [6-Hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4078504000000007 |
| Inchi | InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3 |
| Smiles | CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients