8K1
Summary
| Name: | 5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine |
| Formula: | C30 H42 N5 O10 P |
| Formal charge: | 0 |
| Formula weight: | 663.656 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy{[(7beta,8alpha,9beta,10alpha,11beta,13alpha)-7-hydroxy-19-oxo-11,16-epoxykauran-19-yl]oxy}phosphoryl]adenosine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C)(CCCC2(C1CC(C34C2C5CC(C3)C(C)(C4)O5)O)C)C(OP(O)(=O)OCC6C(O)C(O)C(O6)n7cnc8c7ncnc8N)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H42N5O10P/c1-27-5-4-6-28(2,17(27)8-18(36)30-9-14-7-15(22(27)30)44-29(14,3)11-30)26(39)45-46(40,41)42-10-16-20(37)21(38)25(43-16)35-13-34-19-23(31)32-12-33-24(19)35/h12-18,20-22,25,36-38H,4-11H2,1-3H3,(H,40,41)(H2,31,32,33)/t14-,15+,16-,17+,18-,20-,21-,22+,25-,27-,28-,29+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | FXLLSKDPBMRMHG-INWXLQENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@]5(C)CCC[C@](C)([C@H]5C[C@H]4O)C(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78 |
| SMILES | CACTVS | 3.385 | C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C]5(C)CCC[C](C)([CH]5C[CH]4O)C(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(O5)C)O)(C)C(=O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)(C)C(=O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O |
