TFJ
Summary
| Name: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate |
| Formula: | C32 H58 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 598.812 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [(~{E},3~{R},4~{R},5~{S},6~{R},9~{S},10~{S},12~{S})-12-(4-azanylbutanoyloxy)-1-[ethyl(methanoyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-tetradec-1-en-6-yl] (2~{R})-oxolane-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC |
| InChI | InChI | 1.03 | InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | DFAGFTKICVXUOP-RYYFKAAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1 |
| SMILES | CACTVS | 3.385 | CCN(C=O)C=C[CH](C)[CH](OC)[CH](C)[CH](CC[CH](C)[CH](C[CH](OC(=O)CCCN)C(C)C)OC)OC(=O)[CH]1CCCO1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(/C=C/[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C(C)C)OC(=O)CCCN)OC)OC(=O)[C@H]1CCCO1)OC)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C=CC(C)C(C(C)C(CCC(C)C(CC(C(C)C)OC(=O)CCCN)OC)OC(=O)C1CCCO1)OC)C=O |
