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166374-56-7 | 4,12,23,27-Hexatetracontatetraene-1,18,21,45-tetrayne-3,20-diol (9CI)
CAS No: 166374-56-7 Catalog No: AG001WO3 MDL No:
Product Description
Catalog Number:
AG001WO3
Chemical Name:
4,12,23,27-Hexatetracontatetraene-1,18,21,45-tetrayne-3,20-diol (9CI)
CAS Number:
166374-56-7
Molecular Formula:
C46H70O2
Molecular Weight:
655.0468
IUPAC Name:
hexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayne-3,20-diol
InChI:
InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,34,37,39,42,45-48H,5-20,22,24,27-33,35-36,38H2
InChI Key:
DXFHRHATAZATAU-UHFFFAOYSA-N
SMILES:
C#CCCCCCCCCCCCCCCCCC=CCCC=CC#CC(C#CCCCCC=CCCCCCCC=CC(C#C)O)O
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
654.538g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
655.064g/mol
Monoisotopic Mass:
654.538g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
4
XLogP3:
15.7
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