Z2C
Summary
| Name: | 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid |
| Formula: | C23 H36 O6 S |
| Formal charge: | 0 |
| Formula weight: | 440.593 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[2-[(1~{R},2~{R},3~{R},5~{S})-2-[(3~{S})-4-[3-(methoxymethyl)phenyl]-3-oxidanyl-butyl]-3,5-bis(oxidanyl)cyclopentyl]ethylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1 |
| InChIKey | InChI | 1.06 | UNLPOHHUKUNCNX-POHUPDAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCSCCCC(O)=O)c1 |
| SMILES | CACTVS | 3.385 | COCc1cccc(C[CH](O)CC[CH]2[CH](O)C[CH](O)[CH]2CCSCCCC(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCc1cccc(c1)C[C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCCCC(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCc1cccc(c1)CC(CCC2C(CC(C2CCSCCCC(=O)O)O)O)O |
