E74
Summary
| Name: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one |
| Formula: | C31 H40 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 516.674 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]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-18-methoxy-4-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,15,17-triazatricyclo[14.3.1.1^{6,10}]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(Cc3cc(CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H40N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h6-7,9-12,14-15,17-18,21,27-28,32,36H,4-5,8,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/t27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | LKVVVVQQVFSHRO-WUFINQPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(NCCCCc3cccc(C[C@H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)n1 |
| SMILES | CACTVS | 3.385 | COc1cc2cc(NCCCCc3cccc(C[CH](NC2=O)[CH](O)CNCc4cccc(c4)C(C)C)c3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O |
