DS6
Summary
| Name: | (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid |
| Formula: | C31 H46 O5 |
| Formal charge: | 0 |
| Formula weight: | 498.694 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid |
| OpenEye OEToolkits | 1.7.2 | (4S)-5-[4-[3-[4-[(3S)-4,4-dimethyl-3-oxidanyl-pentyl]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(O)COc1ccc(cc1C)C(c2ccc(c(c2)C)CCC(O)C(C)(C)C)(CC)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H46O5/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35)/t26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | YAAVVZVAZRPBGF-XCZPVHLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2 |
| SMILES | CACTVS | 3.370 | CCC(CC)(c1ccc(CC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCC(CC)(c1ccc(c(c1)C)CC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC(CC)(c1ccc(c(c1)C)CCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O |
