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Entry
CA00249                                                            

Classification
Carotenoid Name
Rubichrome
IUPAC name 5,8-Epoxy-5,8-dihydro-beta,psi-caroten-3-ol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
InChI
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)22-15-24-34(6)23-14-21-31(3)18-11-12-19-32(4)25-16-26-35(7)37-27-38-39(8,9)28-36(41)29-40(38,10)42-37/h11-12,14-19,21-27,36-37,41H,13,20,28-29H2,1-10H3/b12-11+,21-14+,24-15+,25-16+,31-18+,32-19+,33-22+,34-23+,35-26+
InChIKey
XUVZSAFURDVSTH-VPXJSWGOSA-N
Canonical SMILES
OC1CC(C)(C)C2=CC(OC2(C1)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
XLogP
10.521
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.092
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
29.460 Å2
Source organisms
Tagetes patula  - Land plant: French marigold
References

CAS
512-31-2
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