(6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 162979336
Connections displayed (default: 10).
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| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C15H21N3O10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBKBBXIMFKWXGE-QXRSLXQMSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.742 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.005 |
| Compound Name | (6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 499.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.039 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 499.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6490209999999981 |
| Inchi | InChI=1S/C15H21N3O10S3/c1-28-15(17-9(19)4-2-3-8(16)11(20)21)13(24)18-10(12(22)23)7(5-29-14(15)18)6-30-31(25,26)27/h8,14H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,25,26,27)/t8-,14-,15-/m0/s1 |
| Smiles | CO[C@@]1([C@H]2N(C1=O)C(=C(CS2)CSS(=O)(=O)O)C(=O)O)NC(=O)CCC[C@@H](C(=O)O)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients