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Entry
CA00730                                                            

Classification
Carotenoid Name
7,8-Didehydroaaptopurpurin
IUPAC name 3-Methoxy-7,8-didehydro-beta,chi-carotene
Formula
C41H52O
Molecular Weight 
560.826 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C41H52O/c1-30(18-14-20-32(3)22-25-38-26-24-34(5)36(7)37(38)8)16-12-13-17-31(2)19-15-21-33(4)23-27-40-35(6)28-39(42-11)29-41(40,9)10/h12-22,24-26,39H,28-29H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
InChIKey
JXAMSIPPOCFEQO-JUSPVNCDSA-N
Canonical SMILES
CO[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C)C
XLogP
14.619
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
1
Complexity of molecule
0.319
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
9.230 Å2
Source organisms

References

CAS
115516-52-4
Links to other DB
KNApSAcK: C00022841

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