74G
Summary
| Name: | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium |
| Formula: | C38 H51 N6 O6 S2 |
| Formal charge: | 1 |
| Formula weight: | 751.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium |
| OpenEye OEToolkits | 2.0.5 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[(2~{S})-2-[(1-methylquinolin-1-ium-4-yl)methyl]-2~{H}-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H50N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1 |
| InChIKey | InChI | 1.03 | BXBHTLUUPXOIJA-SDUHKGLLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16 |
| SMILES | CACTVS | 3.385 | C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[n+]1ccc(c2c1cccc2)C[C@H]3N(c4ccccc4S3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 2.0.5 | C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
