LUX

(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

Created: 2005-01-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count7
Bond Count115
Aromatic Bond Count0
2D diagram of LUX
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Chemical Component 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
Systematic Name (OpenEye OEToolkits)(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
FormulaC40 H72 O2
Molecular Weight584.998
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OC2CC(=C(/C=C/C(C)CCCC(C)CCCCC(C)CCCC(C)CCC1C(=CC(O)CC1(C)C)C)C(C)(C)C2)C
SMILESCACTVS3.341C[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
SMILESOpenEye OEToolkits1.5.0CC1=C(C(CC(C1)O)(C)C)C=CC(C)CCCC(C)CCCCC(C)CCCC(C)CCC2C(=CC(CC2(C)C)O)C
Canonical SMILESCACTVS3.341 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
Canonical SMILESOpenEye OEToolkits1.5.0 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
InChIInChI1.03 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
InChIKeyInChI1.03 OXVWOOPFXSSEKV-SQYYBNMASA-N