(1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 11968992
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C16H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKGHSVKNCUMEEN-SHXCZTQXSA-N |
| Fcsp3 | 0.6875 |
| Logs | -1.127 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.023 |
| Compound Name | (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 390.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.08588579999999973 |
| Inchi | InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10+,11+,12-,14+,15-,16+/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@]1(C(=CO[C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients