methyl (1S,4aR,7aR)-4a,6-dihydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 101875572
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aR,7aR)-4a,6-dihydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C17H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STHQIPXYCDNWIY-ONLDKOTESA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.164 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.841 |
| Compound Name | methyl (1S,4aR,7aR)-4a,6-dihydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 418.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6295762000000007 |
| Inchi | InChI=1S/C17H22O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4,7-8,10-12,15-16,18-22,25H,3H2,1-2H3/t7-,8+,10-,11+,12-,15+,16+,17+/m1/s1 |
| Smiles | CC1=C(C(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients