methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 6324826
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C17H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDBBFQGXBSMMHP-WQKXBZLFSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -0.51 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.606 |
| Compound Name | methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1538746000000012 |
| Inchi | InChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12-,13+,14-,16+,17+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]([C@@H]([C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients