[(7S,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 163001514
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H33NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COXZBOZLTKZNDP-UXYNSRGZSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.875 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.153 |
| Compound Name | [(7S,8R)-7-(3-hydroxy-3-methylbutanoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1671008 |
| Inchi | InChI=1S/C20H33NO7/c1-12(2)20(26,13(3)22)18(24)27-11-14-6-8-21-9-7-15(17(14)21)28-16(23)10-19(4,5)25/h6,12-13,15,17,22,25-26H,7-11H2,1-5H3/t13-,15-,17+,20-/m0/s1 |
| Smiles | C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)CC(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients