Brachystemidine D
PubChem CID: 21672076
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| Compound Synonyms | Brachystemidine D, CHEBI:69773, Q27138115, [(2R)-2-[(2S)-2-hydroxy-5-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 91.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R)-2-[(2S)-2-hydroxy-5-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C14H16N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBJBAGUZUMGDCA-WCQYABFASA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Brachystemidine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.106 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1833946761904757 |
| Inchi | InChI=1S/C14H16N2O5/c17-11-3-4-12(18)16(11)13-9(5-7-20-13)8-21-14(19)10-2-1-6-15-10/h1-2,5-6,11,13,15,17H,3-4,7-8H2/t11-,13+/m0/s1 |
| Smiles | C1CC(=O)N([C@H]1O)[C@H]2C(=CCO2)COC(=O)C3=CC=CN3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients