V6D
Summary
| Name: | (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
| Synonyms: | des-methyl Pateamine A |
| Formula: | C30 H43 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 541.745 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{Z},8~{E},11~{S},15~{R})-15-azanyl-3-[(1~{E},3~{E},5~{E})-7-(dimethylamino)-2,5-dimethyl-hepta-1,3,5-trienyl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | OKCOLQKYUABEJR-GFYARHHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C |
| SMILES | CACTVS | 3.385 | C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2)CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN(C)C)/C)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O)O1)N)C=C(C)C=CC(=CCN(C)C)C)C |
