TN4
Summary
| Name: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate |
| Synonyms: | TNP-470 (Open form) |
| Formula: | C19 H30 Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 403.898 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate |
| OpenEye OEToolkits | 1.7.2 | [(1R,2S,3S,4R)-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] N-(2-chloranylethanoyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C |
| InChI | InChI | 1.03 | InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | OUUSPVSSNHLIGE-AGYLCKTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=O)CCl |
| SMILES | CACTVS | 3.370 | CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)NC(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)CCl)OC)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC(=O)CCl)OC)C |
