[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
PubChem CID: 162889869
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCEBYLMAPKBSMV-WDXVEXMESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.234 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.721 |
| Compound Name | [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 395.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3204752000000006 |
| Inchi | InChI=1S/C21H33NO6/c1-7-14(4)19(23)28-17-9-11-22-10-8-16(18(17)22)12-27-20(24)21(25,13(2)3)15(5)26-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C)OC)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Cinnabarina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients