E5A
Summary
| Name: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione |
| Formula: | C30 H43 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 509.68 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione |
| OpenEye OEToolkits | 2.0.6 | (10~{S},13~{S})-9,10-dimethyl-13-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(N(C(CCCCCOc1cc(ccc1)CC(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | FUURZWWGPRBEOS-QLCOJLISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)c1 |
| SMILES | CACTVS | 3.385 | CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCCC(=O)N(C)[CH](C)C(=O)N2)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1C(=O)N[C@@H](Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3cccc(c3)C(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(CNCc3cccc(c3)C(C)C)O |
