methyl (1S,4aS,7R,7aS)-7-(benzoyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 162930975
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-7-(benzoyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C24H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVWNSYQXYVBAKU-VLMMRXJYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.484 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.9 |
| Compound Name | methyl (1S,4aS,7R,7aS)-7-(benzoyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1564845333333342 |
| Inchi | InChI=1S/C24H28O12/c1-32-21(30)14-10-33-22(36-23-19(28)18(27)17(26)15(9-25)35-23)16-13(14)7-8-24(16,31)11-34-20(29)12-5-3-2-4-6-12/h2-8,10,13,15-19,22-23,25-28,31H,9,11H2,1H3/t13-,15-,16-,17-,18+,19-,22+,23+,24+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]2(COC(=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients