(E)-13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridec-10-en-4-one
PubChem CID: 101096783
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridec-10-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H33NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBJZCPGUZSTYAG-BXAMOFRCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.127 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.523 |
| Compound Name | (E)-13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridec-10-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5083768000000002 |
| Inchi | InChI=1S/C18H33NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h3,5,15-21,23-24H,1-2,4,6-13H2/b5-3+/t15-,16-,17-,18+/m1/s1 |
| Smiles | C(CC/C=C/CC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O)CCC(=O)CCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients