4XW
Summary
| Name: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid |
| Synonyms: | 9-cis-13,14-dihydroretinoic acid |
| Formula: | C20 H36 O2 |
| Formal charge: | 0 |
| Formula weight: | 308.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid |
| OpenEye OEToolkits | 1.9.2 | (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | IUMIJQXLDMMXRF-BDXSIMOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC[C@@H](C)CC(O)=O)CC[C@H]1[C@@H](C)CC=CC1(C)C |
| SMILES | CACTVS | 3.385 | C[CH](CCC[CH](C)CC(O)=O)CC[CH]1[CH](C)CC=CC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1CC=CC([C@H]1CC[C@H](C)CCC[C@@H](C)CC(=O)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC=CC(C1CCC(C)CCCC(C)CC(=O)O)(C)C |
