L86
Summary
| Name: | (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZACYCLOHENI COSINE-3,24-DIONE |
| Synonyms: | COMPOUND 31 |
| Formula: | C27 H33 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 509.043 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (11S)-11-benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24(4H)-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3NCc1ccccc1CCNCCCNCC(NC2=NC=C(Cl)N(C2=O)C3)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | ClC1=CN=C2N[C@H](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4 |
| SMILES | CACTVS | 3.341 | ClC1=CN=C2N[CH](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@H]2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | LYVSCNRRXJZCRV-QHCPKHFHSA-N |
