[(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID: 14109593
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C23H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCXWDHJIINFXNY-VSHZGDBNSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -2.0 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.176 |
| Compound Name | [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1806860000000015 |
| Inchi | InChI=1S/C23H36O11/c1-11(2)6-17(27)34-22-18-13(7-24)4-5-15(18)14(9-30-22)10-31-23-21(32-12(3)26)20(29)19(28)16(8-25)33-23/h9,11,13,15-16,18-25,28-29H,4-8,10H2,1-3H3/t13-,15-,16-,18-,19-,20+,21-,22+,23-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@@H]2C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C)CO |
| 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