VJ6
Summary
| Name: | valerjesomycin |
| Synonyms: | (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate |
| Formula: | C28 H41 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 563.64 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate |
| OpenEye OEToolkits | 1.7.6 | [(5S,6R,7S,8E,10S,11S,14E)-10-aminocarbonyloxy-5,6,20-trimethoxy-7,9,15-trimethyl-16-oxidanylidene-3-oxa-17-azabicyclo[16.3.1]docosa-1(21),8,14,18(22),19-pentaen-11-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2Nc1cc(cc(OC)c1)COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N)CCC=C2C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H41N3O9/c1-16-8-7-9-22(39-27(29)33)25(40-28(30)34)18(3)10-17(2)24(37-6)23(36-5)15-38-14-19-11-20(31-26(16)32)13-21(12-19)35-4/h8,10-13,17,22-25H,7,9,14-15H2,1-6H3,(H2,29,33)(H2,30,34)(H,31,32)/b16-8+,18-10+/t17-,22-,23-,24+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | JUJODNDJFVYZOZ-HJVOAZHASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N)=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1OC)C)C)cc(OC)c2 |
| SMILES | CACTVS | 3.370 | CO[CH]1COCc2cc(NC(=O)C(=CCC[CH](OC(N)=O)[CH](OC(N)=O)C(=C[CH](C)[CH]1OC)C)C)cc(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)Nc2cc(cc(c2)OC)COC[C@@H]([C@@H]1OC)OC)\C)OC(=O)N)OC(=O)N)\C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C=C(C(C(CCC=C(C(=O)Nc2cc(cc(c2)OC)COCC(C1OC)OC)C)OC(=O)N)OC(=O)N)C |
