76N
Summary
| Name: | 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one |
| Formula: | C23 H29 N O6 |
| Formal charge: | 0 |
| Formula weight: | 415.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(1~{S},2~{R},4~{a}~{S},8~{a}~{S})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-[(1~{S},2~{R},5~{S},6~{S})-2,5-bis(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]-4-oxidanyl-1~{H}-pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H29NO6/c1-11-6-7-12-4-2-3-5-13(12)16(11)19(27)17-18(26)14(10-24-22(17)28)23(29)9-8-15(25)20-21(23)30-20/h6-7,10-13,15-16,20-21,25,29H,2-5,8-9H2,1H3,(H2,24,26,28)/t11-,12+,13+,15+,16+,20+,21+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | RUSZWMAQLWKYIG-NCQRFLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(O)C(=CNC3=O)[C@]4(O)CC[C@H](O)[C@@H]5O[C@H]45 |
| SMILES | CACTVS | 3.385 | C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)[C]4(O)CC[CH](O)[CH]5O[CH]45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)C3=C(C(=CNC3=O)[C@@]4(CC[C@@H]([C@H]5[C@@H]4O5)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=CC2CCCCC2C1C(=O)C3=C(C(=CNC3=O)C4(CCC(C5C4O5)O)O)O |
