E6M
Summary
| Name: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| Formula: | C32 H49 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 523.75 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
| OpenEye OEToolkits | 2.0.6 | (10~{R},12~{S})-17-(methoxymethyl)-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-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(CCCCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C32H49N3O3/c1-23(2)27-13-10-12-25(16-27)20-33-21-31(36)30-15-24(3)11-8-6-5-7-9-14-34-29-18-26(22-38-4)17-28(19-29)32(37)35-30/h10,12-13,16-19,23-24,30-31,33-34,36H,5-9,11,14-15,20-22H2,1-4H3,(H,35,37)/t24-,30+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | UGCIUWIDOWOQSA-XGJRVREISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1cc2NCCCCCCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)C |
| SMILES | CACTVS | 3.385 | COCc1cc2NCCCCCCC[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]1CCCCCCCNc2cc(cc(c2)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O)COC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCCCCCCNc2cc(cc(c2)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O)COC |
