V83
Summary
| Name: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid |
| Formula: | C19 H23 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 377.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},6~{R})-6-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4~{H}-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C19H23NO5S/c1-25-19(24)15-13-9-3-2-4-10-14(13)26-17(15)20-16(21)11-7-5-6-8-12(11)18(22)23/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,21)(H,22,23)/t11-,12-/m1/s1 |
| InChIKey | InChI | 1.06 | ITTIIEUOMHMQAO-VXGBXAGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(O)=O)sc3CCCCCc13 |
| SMILES | CACTVS | 3.385 | COC(=O)c1c(NC(=O)[CH]2CC=CC[CH]2C(O)=O)sc3CCCCCc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)c1c2c(sc1NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)CCCCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1c2c(sc1NC(=O)C3CC=CCC3C(=O)O)CCCCC2 |
