[(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID: 14109595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C23H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQANSJBWIGQANR-XQHAHDGLSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -1.611 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.316 |
| Compound Name | [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8955798000000015 |
| Inchi | InChI=1S/C23H36O12/c1-10(2)4-17(28)35-22-18-13(5-15(27)14(18)6-24)12(8-31-22)9-32-23-21(33-11(3)26)20(30)19(29)16(7-25)34-23/h8,10,13-16,18-25,27,29-30H,4-7,9H2,1-3H3/t13-,14+,15+,16-,18+,19-,20+,21-,22+,23-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllosma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Proustia Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients