E6J
Summary
| Name: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| Formula: | C33 H42 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 546.697 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-19-(methoxymethyl)-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-11,16-dioxa-3-azatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(Cc3cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | NGMBHSPURAEOBG-AJQTZOPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3 |
| SMILES | CACTVS | 3.385 | COCc1cc2OCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNCc4cccc(c4)C(C)C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)OCCCCOc4cc(cc(c4)C(=O)N2)COC)O |
