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Entry
CA00661                                                            

Classification
Carotenoid Name
4'-Ethoxy-4-keto-β-carotene;
4'-Ethoxy-4-keto-beta-carotene
IUPAC name 4'-Ethoxy-beta,beta-caroten-4-one
Formula
C42H58O2
Molecular Weight 
594.884 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKey
VBRPGRIUDTVNFF-HOEKICHESA-N
Canonical SMILES
CCOC1CCC(C(=C1C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C)/C)/C)(C)C
XLogP
11.673
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.294
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
26.300 Å2
Source organisms
Eupagurus bernhardus  - Common hermit crab
References

CAS
54897-06-2
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