Glutaryl-7-aminocephalosporanic acid
PubChem CID: 446570
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| Compound Synonyms | Glutaryl-7-aminocephalosporanic acid, Glutaryl-7-aca, Gl-7-Aca, 27920-90-7, 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID, 7-Glutarylaminocephalosporanate, (7R)-7-(4-Carboxybutanamido)cephalosporanate, (7R)-7-(4-carboxybutanamido)cephalosporanic acid, (6R,7R)-3-(Acetoxymethyl)-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, glutaryl-7ACA, Glutaryl 7ACA, glutaryl 7-ACA, GLUTARYL 7-AMINO CEPHALOSPORANIC ACID, SCHEMBL569055, CHEBI:41425, DTXSID40182197, IXUSDMGLUJZNFO-BXUZGUMPSA-N, glutaryl 7-aminocephalosporanic acid, glutaryl-7-amino cephalosporanic acid, glutaryl-7-amino-cephalosporanic acid, CEN, Q27120425, 3-acetoxymethyl-7beta-(4-carboxybutanamido)-3-cephem-4-carboxylic acid, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((4-carboxy-1-oxobutyl)amino)-8-oxo-, (6R-trans)- |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C15H18N2O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXUSDMGLUJZNFO-BXUZGUMPSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.483 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.307 |
| Compound Name | Glutaryl-7-aminocephalosporanic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.078 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9044684000000014 |
| Inchi | InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1 |
| Smiles | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=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