7OX
Summary
| Name: | 7-oxo-simocyclinone D8 |
| Formula: | C46 H40 Cl N O18 |
| Formal charge: | 0 |
| Formula weight: | 930.259 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 | 1.03 | InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4-,7-5+,10-8?,11-9+/t21-,27-,28-,30+,38-,43-,44+,45-,46-/m1/s1 |
| InChIKey | InChI | 1.03 | TZISEEMOFSALAS-XKGZBDEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C\C=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)C(=O)c5c4O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)C(=O)c5c4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)C(=O)[C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)OC(=O)/C=C/C=C/C=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1C(C(CC(O1)c2ccc3c(c2O)C(=O)C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C |
