LUX
Summary
| Name: | (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADECAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL |
| Formula: | C40 H72 O2 |
| Formal charge: | 0 |
| Formula weight: | 584.998 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,3'S,6R,9R,9'R,13S,13'R)-4,5-didehydro-5,6,7,8,9,9',10,10',11,11',12,12',13,13',14,14',15,15'-octadecahydro-beta,beta-carotene-3,3'-diol |
| OpenEye OEToolkits | 1.5.0 | (1S)-4-[(E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyl-octadec-1-enyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC2CC(=C(/C=C/C(C)CCCC(C)CCCCC(C)CCCC(C)CCC1C(=CC(O)CC1(C)C)C)C(C)(C)C2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](CCCC[C@@H](C)CCC[C@@H](C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)CCC[C@@H](C)CC[C@H]2C(=C[C@@H](O)CC2(C)C)C |
| SMILES | CACTVS | 3.341 | C[CH](CCCC[CH](C)CCC[CH](C)C=CC1=C(C)C[CH](O)CC1(C)C)CCC[CH](C)CC[CH]2C(=C[CH](O)CC2(C)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(C(C[C@H](C1)O)(C)C)\C=C\C(C)CCCC(C)CCCCC(C)CCCC(C)CCC2C(=C[C@H](CC2(C)C)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(CC(C1)O)(C)C)C=CC(C)CCCC(C)CCCCC(C)CCCC(C)CCC2C(=CC(CC2(C)C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C40H72O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h21,23,26,29-32,35-36,38,41-42H,11-20,22,24-25,27-28H2,1-10H3/b23-21+/t29-,30+,31-,32?,35+,36-,38?/m1/s1 |
| InChIKey | InChI | 1.03 | OXVWOOPFXSSEKV-SQYYBNMASA-N |
