A1BB1
(3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide
| Created: | 2024-10-02 |
| Last modified: | 2025-03-12 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 5 |
| Bond Count | 79 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | (3aR,4R,5S,5aR,10bR)-3a-hydroxy-N,8,10-trimethoxy-5a-(4-methoxyphenyl)-N,2-dimethyl-5-phenyl-3a,4,5,5a-tetrahydro-1H-[1]benzofuro[3',2':1,5]cyclopenta[1,2-d]imidazole-4-carboxamide |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C31 H33 N3 O7 |
| Molecular Weight | 559.61 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(OC)C(=O)C1C(c2ccccc2)C2(Oc3cc(OC)cc(OC)c3C32NC(C)=NC13O)c1ccc(OC)cc1 |
| SMILES | CACTVS | 3.385 | CON(C)C(=O)[CH]1[CH](c2ccccc2)[C]3(Oc4cc(OC)cc(OC)c4[C]35NC(=N[C]15O)C)c6ccc(OC)cc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=NC2(C(C(C3(C2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O |
| Canonical SMILES | CACTVS | 3.385 | CON(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]3(Oc4cc(OC)cc(OC)c4[C@@]35NC(=N[C@@]15O)C)c6ccc(OC)cc6 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1=N[C@]2([C@@H]([C@H]([C@]3([C@]2(N1)c4c(cc(cc4OC)OC)O3)c5ccc(cc5)OC)c6ccccc6)C(=O)N(C)OC)O |
| InChI | InChI | 1.06 | InChI=1S/C31H33N3O7/c1-18-32-30-26-23(39-5)16-22(38-4)17-24(26)41-29(30,20-12-14-21(37-3)15-13-20)25(19-10-8-7-9-11-19)27(31(30,36)33-18)28(35)34(2)40-6/h7-17,25,27,36H,1-6H3,(H,32,33)/t25-,27+,29+,30-,31-/m1/s1 |
| InChIKey | InChI | 1.06 | GEGBQVSIWBLDJE-GRNIXUCMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 145712379 |
| ChEMBL | CHEMBL5268659 |
