[(1S,4R,7R,8S)-4-ethyl-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 163067735
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4R,7R,8S)-4-ethyl-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H32NO5+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZVGZPQOSMEHKD-XFDSEBRXSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -0.162 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.723 |
| Compound Name | [(1S,4R,7R,8S)-4-ethyl-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.228 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 330.228 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9244590000000004 |
| Inchi | InChI=1S/C17H32NO5/c1-5-18-8-6-13(15(18)14(20)7-9-18)10-23-16(21)17(22,11(2)3)12(4)19/h11-15,19-20,22H,5-10H2,1-4H3/q+1/t12-,13+,14+,15-,17+,18+/m0/s1 |
| Smiles | CC[N@+]12CC[C@@H]([C@H]1[C@@H](CC2)O)COC(=O)[C@]([C@H](C)O)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients