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138250-51-8 | 1-Heptanone, 1,1',1'',1'''-(3,6-dihydroxy-1,2,4,5-benzenetetrayl)tetrakis- (9CI)
CAS No: 138250-51-8 Catalog No: AG0018E8 MDL No:
Product Description
Catalog Number:
AG0018E8
Chemical Name:
1-Heptanone, 1,1',1'',1'''-(3,6-dihydroxy-1,2,4,5-benzenetetrayl)tetrakis- (9CI)
CAS Number:
138250-51-8
Molecular Formula:
C34H54O6
Molecular Weight:
558.7890
IUPAC Name:
1-[2,4,5-tri(heptanoyl)-3,6-dihydroxyphenyl]heptan-1-one
InChI:
InChI=1S/C34H54O6/c1-5-9-13-17-21-25(35)29-30(26(36)22-18-14-10-6-2)34(40)32(28(38)24-20-16-12-8-4)31(33(29)39)27(37)23-19-15-11-7-3/h39-40H,5-24H2,1-4H3
InChI Key:
PVFIZSSZLAXXGN-UHFFFAOYSA-N
SMILES:
CCCCCCC(=O)c1c(C(=O)CCCCCC)c(O)c(c(c1O)C(=O)CCCCCC)C(=O)CCCCCC
Properties
Complexity:
625
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
558.392g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
558.8g/mol
Monoisotopic Mass:
558.392g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.9
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