A1DK1
Summary
| Name: | (3R,4R,5S,6R,9S,10S,12S,E)-12-((4-aminobutanoyl)oxy)-12-cyclohexyl-1-(N-ethylformamido)-4,10-dimethoxy-3,5,9-trimethyldodec-1-en-6-yl (R)-tetrahydrofuran-2-carboxylate |
| Formula: | C35 H62 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 638.875 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-12-cyclohexyl-1-(N-ethylformamido)-4,10-dimethoxy-3,5,9-trimethyldodecan-6-yl (2R)-2,5-dihydrofuran-2-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{R},4~{R},5~{S},6~{R},9~{S},10~{S},12~{S})-12-(4-azanylbutanoyloxy)-12-cyclohexyl-1-[ethyl(methanoyl)amino]-4,10-dimethoxy-3,5,9-trimethyl-dodecan-6-yl] (2~{R})-2,5-dihydrofuran-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NCCCC(=O)OC(CC(OC)C(C)CCC(OC(=O)C1C=CCO1)C(C)C(OC)C(C)CCN(C=O)CC)C1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C35H62N2O8/c1-7-37(24-38)21-19-26(3)34(42-6)27(4)29(45-35(40)30-15-12-22-43-30)18-17-25(2)31(41-5)23-32(28-13-9-8-10-14-28)44-33(39)16-11-20-36/h12,15,24-32,34H,7-11,13-14,16-23,36H2,1-6H3/t25-,26+,27-,29+,30+,31-,32-,34+/m0/s1 |
| InChIKey | InChI | 1.06 | JCNYBWLFDDRBKU-JLKPBJJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C1CCCCC1)OC)OC(=O)[C@@H]2OCC=C2)C=O |
| SMILES | CACTVS | 3.385 | CCN(CC[CH](C)[CH](OC)[CH](C)[CH](CC[CH](C)[CH](C[CH](OC(=O)CCCN)C1CCCCC1)OC)OC(=O)[CH]2OCC=C2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCN(CC[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C1CCCCC1)OC(=O)CCCN)OC)OC(=O)[C@H]2C=CCO2)OC)C=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCN(CCC(C)C(C(C)C(CCC(C)C(CC(C1CCCCC1)OC(=O)CCCN)OC)OC(=O)C2C=CCO2)OC)C=O |
