RRM
Summary
| Name: | (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| Formula: | C32 H48 O7 |
| Formal charge: | 0 |
| Formula weight: | 544.719 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| OpenEye OEToolkits | 1.7.6 | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C\C(C)C(O)/C=C/C(=C/CC2OC1(OC(\C=C\C(=C\C(=O)O)C)C(CC1)CCCC)CCC2C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H48O7/c1-6-7-8-26-18-20-32(39-29(26)15-11-23(3)21-31(36)37)19-17-25(5)28(38-32)14-10-22(2)9-13-27(33)24(4)12-16-30(34)35/h9-13,15-16,21,24-29,33H,6-8,14,17-20H2,1-5H3,(H,34,35)(H,36,37)/b13-9+,15-11+,16-12+,22-10+,23-21+/t24-,25-,26-,27-,28+,29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | YEZCSKCHOPBNCC-OXNFKLAGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(O)=O)O2)O[C@H]1/C=C/C(C)=C/C(O)=O |
| SMILES | CACTVS | 3.385 | CCCC[CH]1CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@H]1CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC1CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C |
