U66
Summary
| Name: | (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE |
| Synonyms: | COMPOUND 66 |
| Formula: | C27 H27 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 453.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S,18R,19R)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1~2,5~.1~15,19~.0~9,13~.0~24,28~]hentriaconta-1(27),9,11,15,21,23,25,28-octaene-18-carbonitrile (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N4c6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)ccc5ccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34 |
| SMILES | CACTVS | 3.341 | O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]5C#N)Cn6cncc6CCN2)cc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N |
| InChI | InChI | 1.03 | InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1 |
| InChIKey | InChI | 1.03 | GBEQWWUQNVMGMR-LLHWJCAFSA-N |
