A1B7L
Summary
| Name: | exatecan |
| Synonyms: | (1S,9S,14S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione |
| Formula: | C24 H22 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 435.448 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,9S,14S)-1-amino-9-ethyl-5-fluoro-9-hydroxy-4-methyl-1,2,3,9,12,15-hexahydro-10H,13H-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione |
| OpenEye OEToolkits | 3.1.0.0 | (10~{S},23~{S})-23-azanyl-10-ethyl-18-fluoranyl-19-methyl-10-oxidanyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC1(O)C=2C=C3c4nc5cc(F)c(C)c6CCC(N)c(c4CN3C(=O)C=2COC1=O)c65 |
| InChI | InChI | 1.06 | InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | ZVYVPGLRVWUPMP-FYSMJZIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(C)c6CC[C@H](N)c4c56)C2=O |
| SMILES | CACTVS | 3.385 | CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(C)c6CC[CH](N)c4c56)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4c5c6c(cc(c(c6CC[C@@H]5N)C)F)nc4C3=C2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC1(C2=C(COC1=O)C(=O)N3Cc4c5c6c(cc(c(c6CCC5N)C)F)nc4C3=C2)O |
