(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol
PubChem CID: 10832551
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLBPSCXQOMYGEN-IWGURSETSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.481 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.084 |
| Compound Name | (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 363.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9697690000000012 |
| Inchi | InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1 |
| Smiles | C(CCCC[C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)CCC[C@@H](CCCO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients