3J2
Summary
| Name: | Nagilactone C |
| Formula: | C19 H22 O7 |
| Formal charge: | 0 |
| Formula weight: | 362.374 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-2,5-dihydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(=C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | DGNOPGIIPQKNHD-RSKPZANQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1 |
| SMILES | CACTVS | 3.385 | CC(C)C1=C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5O[CH]5[C](C)([CH]34)C2=CC(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O |
