VRK
Summary
| Name: | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol |
| Formula: | C20 H27 N O3 |
| Formal charge: | 0 |
| Formula weight: | 329.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | QLJOSZATCBCBDR-HHDLIXMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1O[C@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 |
| SMILES | CACTVS | 3.385 | NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c2c1[C@H](O[C@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C4)CN)O)O |
