(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 163042371
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C14H16N2O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSTHTLRRLTVOQR-BXKDBHETSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.795 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.044 |
| Compound Name | (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.068 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 356.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2976072000000007 |
| Inchi | InChI=1S/C14H16N2O7S/c1-6-5-24-12-9(11(19)16(12)10(6)14(22)23)15-8(18)4-2-3-7(17)13(20)21/h9,12H,2-5H2,1H3,(H,15,18)(H,20,21)(H,22,23)/t9-,12-/m1/s1 |
| Smiles | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O |
| Nring | 1.0 |
| 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