N-Acetyldeacetoxycephalosporin C
PubChem CID: 122201173
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| Compound Synonyms | N-Acetyldeacetoxycephalosporin C, DUZ6RRE5Q3, UNII-DUZ6RRE5Q3, (6R,7R)-7-(((5R)-5-Acetamido-6-hydroxy-6-oxo-hexanoyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 56974-21-1, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-(acetylamino)-5-carboxy-1-oxopentyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-, Q27896490, 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((5-(ACETYLAMINO)-5-CARBOXY-1-OXOPENTYL)AMINO)-3-METHYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))- |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H21N3O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQSOIAVAASAPEW-GLXFQSAKSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.128 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.115 |
| Compound Name | N-Acetyldeacetoxycephalosporin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.11 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7821350000000007 |
| Inchi | InChI=1S/C16H21N3O7S/c1-7-6-27-14-11(13(22)19(14)12(7)16(25)26)18-10(21)5-3-4-9(15(23)24)17-8(2)20/h9,11,14H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 |
| Smiles | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)NC(=O)C)SC1)C(=O)O |
| Nring | 3.0 |
| 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