A1EPR
Summary
| Name: | 10'-fluorovinblastine |
| Formula: | C46 H57 F N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 828.965 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H57FN4O9/c1-8-42(55)22-27-23-45(40(53)58-6,36-30(13-17-50(24-27)25-42)29-12-11-28(47)19-33(29)48-36)32-20-31-34(21-35(32)57-5)49(4)38-44(31)15-18-51-16-10-14-43(9-2,37(44)51)39(60-26(3)52)46(38,56)41(54)59-7/h10-12,14,19-21,27,37-39,48,55-56H,8-9,13,15-18,22-25H2,1-7H3/t27-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 |
| InChIKey | InChI | 1.06 | OXGDRUKFSDFSBK-FXDREALHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4cc(F)ccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 |
| SMILES | CACTVS | 3.385 | CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4cc(F)ccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccc(cc4[nH]3)F)CC[N@](C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CC2CC(c3c(c4ccc(cc4[nH]3)F)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O |
