(5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID: 21772250
Connections displayed (default: 10).
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C13H16N2O8S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZYSJDYRQDXUAB-IONOHQLYSA-L |
| Fcsp3 | 0.6153846153846154 |
| Logs | -0.491 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.539 |
| Compound Name | (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.035 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 392.035 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6756482000000008 |
| Inchi | InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-2/t6-,8+,10-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C)OS(=O)(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients