[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
PubChem CID: 10087967
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Is Pains | False |
| Molecular Formula | C16H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNEMYFCJOCCUJN-VRKVRWBGSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 329.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 329.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1115366000000002 |
| Inchi | InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10?,12-,13+,16?/m0/s1 |
| Smiles | CC(C(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients