(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
PubChem CID: 440452
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| Compound Synonyms | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate, (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid, (7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid, (6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, C04712, CHEBI:15838, UKRMDFPJXIVYCZ-BXUZGUMPSA-N, 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate, Q27098252, 3-acetoxymethyl-7beta-(5-carboxy-5-oxopentanamido)-3-cephem-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C16H18N2O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKRMDFPJXIVYCZ-BXUZGUMPSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.128 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.36 |
| Compound Name | (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.073 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9365304000000015 |
| Inchi | InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1 |
| Smiles | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients