U49
Summary
| Name: | (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE |
| Synonyms: | COMPOUND 49 |
| Formula: | C26 H21 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 435.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1~2,5~.1~14,18~.0~8,12~.0~23,27~]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 |
| SMILES | CACTVS | 3.341 | O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N |
| InChI | InChI | 1.03 | InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | USPFJPDEADLGIG-HSZRJFAPSA-N |
