E61
Summary
| Name: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| Formula: | C31 H47 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 525.723 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| OpenEye OEToolkits | 2.0.6 | (10~{S},12~{S})-17-(methoxymethyl)-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(CC(CCOCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H47N3O4/c1-22(2)26-9-7-8-24(15-26)19-32-20-30(35)29-14-23(3)10-13-38-12-6-5-11-33-28-17-25(21-37-4)16-27(18-28)31(36)34-29/h7-9,15-18,22-23,29-30,32-33,35H,5-6,10-14,19-21H2,1-4H3,(H,34,36)/t23-,29+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | IFMINNXVEWATNC-GOQOSDJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1cc2NCCCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C |
| SMILES | CACTVS | 3.385 | COCc1cc2NCCCCOCC[CH](C)C[CH](NC(=O)c(c1)c2)[CH](O)CNCc3cccc(c3)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCOCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCOCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC |
