V0A
Summary
| Name: | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione |
| Synonyms: | Tirandamycin C |
| Formula: | C22 H27 N O5 |
| Formal charge: | 0 |
| Formula weight: | 385.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{E})-3-[(2~{E},4~{E},6~{R})-4-methyl-1-oxidanyl-6-[(1~{R},3~{R},4~{S},5~{R})-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | MHIKRZGCDBIVFG-IVGQTCGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2O[C@@]3(C)O[C@H](CC=C3C)[C@@H]2C |
| SMILES | CACTVS | 3.385 | C[CH](C=C(C)C=CC(O)=C1C(=O)C=NC1=O)[CH]2O[C]3(C)O[CH](CC=C3C)[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]2CC=C([C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\3/C(=O)C=NC3=O)/O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CC=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)C=NC3=O)O)C)C |
