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Entry
CA00642                                                            

Classification
Carotenoid Name
α-Cryptoeutreptiellanone;
alpha-Cryptoeutreptiellanone
IUPAC name (3S,5R,6S,3'R,6'R)-3,6-Epoxy-3'-hydroxy-5,6-dihydro-beta,epsilon-caroten-4-one
Formula
C40H54O3
Molecular Weight 
582.832 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/C40H54O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-25,33-36,41H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34-,35-,36-,40-/m0/s1
InChIKey
LXOSCHGJFLZVOK-QLDIAICVSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@@H](C(=O)[C@@H]1C)CC2(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C
XLogP
10.216
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.320
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
46.530 Å2
Source organisms

References

CAS
101508-16-1
Links to other DB
KNApSAcK: C00023041

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