Brachystemidine C
PubChem CID: 11023697
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| Compound Synonyms | Brachystemidine C, CHEBI:69770, Q27138112, [(2R)-2-(3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-(3-hydroxy-5-methoxy-2-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 | C15H18N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXNXFWDNPYKFDJ-ORHYLEIMSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Brachystemidine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.116 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2819349652173908 |
| Inchi | InChI=1S/C15H18N2O6/c1-21-12-7-11(18)13(19)17(12)14-9(4-6-22-14)8-23-15(20)10-3-2-5-16-10/h2-5,11-12,14,16,18H,6-8H2,1H3/t11?,12?,14-/m1/s1 |
| Smiles | COC1CC(C(=O)N1[C@H]2C(=CCO2)COC(=O)C3=CC=CN3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients