NEX
Summary
| Name: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL |
| Synonyms: | (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL 9'-CIS-NEOXANTHIN |
| Formula: | C40 H56 O4 |
| Formal charge: | 0 |
| Formula weight: | 600.87 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol |
| OpenEye OEToolkits | 1.5.0 | (1R,3S)-6-[(5E,7E,9E,11E,13E,15Z,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3CC(\C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C12OC2(C)CC(O)CC1(C)C)C)C)C)C)C(O)(C)C3)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@@]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C |
| SMILES | CACTVS | 3.341 | CC(=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](O)C[C]1(C)O)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C\C(=C/C=C/C=C(\C)/C=C/C=C(C)C=C=C1C(C[C@@H](C[C@@]1(C)O)O)(C)C)\C=C\C=C(\C)/C=C/[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1 |
| InChIKey | InChI | 1.03 | PGYAYSRVSAJXTE-OQASCVKESA-N |
