TRK
Summary
Name: | TIRANDAMYCIN D |
Formula: | C22 H27 N O6 |
Formal charge: | 0 |
Formula weight: | 401.453 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3Z)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}pyrrolidine-2,4-dione |
OpenEye OEToolkits | 1.7.0 | (3Z)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,5S,7R,8R)-4,5,8-trimethyl-2-oxo-6,9-dioxabicyclo[3.3.1]non-3-en-7-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1/C(C(=O)NC1)=C(/O)\C=C\C(=C\C(C3OC2(OC(C(=O)C=C2C)C3C)C)C)C |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](\C=C(C)\C=C\C(O)=C\1C(=O)CNC\1=O)[C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C(=O)C=C3C |
SMILES | CACTVS | 3.370 | C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)C(=O)C=C3C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1[C@H]2C(=O)C=C([C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C/3\C(=O)CNC3=O)/O)C)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1C2C(=O)C=C(C(O2)(OC1C(C)C=C(C)C=CC(=C3C(=O)CNC3=O)O)C)C |
InChI | InChI | 1.03 | InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,19-,20+,22+/m1/s1 |
InChIKey | InChI | 1.03 | WORJTWSOUPGODS-HYAARBKISA-N |