YSS
Summary
| Name: | 15R-methyl-prostaglandin D2 |
| Synonyms: | (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid |
| Formula: | C21 H34 O5 |
| Formal charge: | 0 |
| Formula weight: | 366.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5Z,13E,15R)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13-dien-1-oic acid |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-7-[(1~{R},2~{R},5~{S})-2-[(~{E},3~{R})-3-methyl-3-oxidanyl-oct-1-enyl]-5-oxidanyl-3-oxidanylidene-cyclopentyl]hept-5-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CC(=O)C(/C=C/C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | CTXLUMAOXBULOZ-BKVRKCTKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O |
| SMILES | CACTVS | 3.385 | CCCCC[C](C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O |
