[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1R)-1-(3-methylbutanoyloxy)ethyl]butanoate
PubChem CID: 162870714
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| Topological Polar Surface Area | 96.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1R)-1-(3-methylbutanoyloxy)ethyl]butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXLYQAVNRIEFKX-QSFMABPGSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.609 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.666 |
| Compound Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-3-methyl-2-[(1R)-1-(3-methylbutanoyloxy)ethyl]butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.439607 |
| Inchi | InChI=1S/C20H33NO6/c1-12(2)10-17(23)27-14(5)20(25,13(3)4)19(24)26-11-15-6-8-21-9-7-16(22)18(15)21/h6,12-14,16,18,22,25H,7-11H2,1-5H3/t14-,16-,18-,20-/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients