1CD
Summary
| Name: | (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE |
| Synonyms: | 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12- TETRAHYDRO-10-METHYL-,(10R,12S) |
| Formula: | C22 H21 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 403.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1~6,9~.1~12,15~.0~2,7~.0~21,25~]heptacosa-1(24),2,4,6,17(25),18,20-heptaene-23,27-dione (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5Nc3cccc4OC6CN(CCN2Nc1c(cccc1C2=O)C5=Nc34)C(C)C6 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C[C@H]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O2)C3=O |
| SMILES | CACTVS | 3.341 | C[CH]1C[CH]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O2)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[C@H]2C[N@]1CCN3C(=O)c4cccc(c4N3)C5=Nc6c(cccc6O2)NC5=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC2CN1CCN3C(=O)c4cccc(c4N3)C5=Nc6c(cccc6O2)NC5=O |
| InChI | InChI | 1.03 | InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | KBLPHMRCKHFBJB-OLZOCXBDSA-N |
