Chemical identity
CAS not listed · C27H37N9O7S3
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-115243 |
|---|---|
| PubChem CID | 125846 |
| Name | 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl (6R,7R)-7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate |
| CAS RN | Not listed |
| Molecular formula | C27H37N9O7S3 |
| Molecular weight | 695.8 g/mol |
| IUPAC name | 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChIKey | VVFDMWZLBPUKTD-ZKRNHDOASA-N |
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 2 |
|---|---|
| Unassigned stereocentres | 1 |
| Ring count | 5 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| N-methyl amine sites | 2 |
| SMILES | CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5 |
|---|---|
| InChI | Not listed |
| Formula from structure | C27H37N9O7S3 |
| Molecular weight from structure | 695.8 g/mol |
The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
CAS not listed
VVFDMWZLBPUKTD-ZKRNHDOASA-N
Current configuration
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.
Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NO EXACT MATCH FOUND | No CAS number is available for an exact comparison. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | No CAS number is available for an exact comparison. |
| Review date | 2026-08-01 | Recheck the current official instruments for the material, concentration, activity and date in question. |
No parent compound is listed.
No synonyms are listed.
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
Names and machine-readable chemical identity properties.
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.