MTC
Summary
| Name: | [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER |
| Formula: | C18 H17 N O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 407.527 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl {(1R,4Z,13E)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(1R,4Z,13E)-1-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC |
| SMILES | CACTVS | 3.341 | COC(=O)NC1=C2CC#CC=CC#C[C](O)(CC1=O)C2=CCSSSC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)NC1=C\2CC#C\C=C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | PNQXYYVQKWQRKL-LUWMVQLVSA-N |
