A1ITU
Summary
| Name: | (4S)-4-[(1R)-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione |
| Formula: | C36 H47 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 585.776 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-4-[(1~{R})-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H47N3O4/c1-5-19-39-20-8-6-7-12-26-13-9-14-27(21-26)22-32(38-34(41)28-15-10-16-29(23-28)35(39)42)33(40)25-37-36(2,3)30-17-11-18-31(24-30)43-4/h9-11,13-18,21,23-24,32-33,37,40H,5-8,12,19-20,22,25H2,1-4H3,(H,38,41)/t32-,33+/m0/s1 |
| InChIKey | InChI | 1.06 | PYBIHWRQNXYDCA-JHOUSYSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN1CCCCCc2cccc(C[C@H](NC(=O)c3cccc(c3)C1=O)[C@H](O)CNC(C)(C)c4cccc(OC)c4)c2 |
| SMILES | CACTVS | 3.385 | CCCN1CCCCCc2cccc(C[CH](NC(=O)c3cccc(c3)C1=O)[CH](O)CNC(C)(C)c4cccc(OC)c4)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1CCCCCc2cccc(c2)C[C@H](NC(=O)c3cccc(c3)C1=O)[C@@H](CNC(C)(C)c4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1CCCCCc2cccc(c2)CC(NC(=O)c3cccc(c3)C1=O)C(CNC(C)(C)c4cccc(c4)OC)O |
