8LT
Summary
| Name: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one |
| Formula: | C27 H37 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 519.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H37NO7S/c1-18(2)12-13-27(23-11-10-22(36(5,32)33)14-24(23)35-19(3)17-29)25(30)16-28(26(27)31)15-20-6-8-21(34-4)9-7-20/h6-11,14,18-19,25,29-30H,12-13,15-17H2,1-5H3/t19-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | QQVYMLIPGZJSRF-YDOVEJIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c3ccc(cc3O[C@@H](C)CO)[S](C)(=O)=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CN2C[CH](O)[C](CCC(C)C)(C2=O)c3ccc(cc3O[CH](C)CO)[S](C)(=O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CO)Oc1cc(ccc1[C@@]2([C@H](CN(C2=O)Cc3ccc(cc3)OC)O)CCC(C)C)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CCC1(C(CN(C1=O)Cc2ccc(cc2)OC)O)c3ccc(cc3OC(C)CO)S(=O)(=O)C |
