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141923-07-1 | Docosanamide, N-[2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl]-
CAS No: 141923-07-1 Catalog No: AG001HEG MDL No:
Product Description
Catalog Number:
AG001HEG
Chemical Name:
Docosanamide, N-[2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl]-
CAS Number:
141923-07-1
Molecular Formula:
C40H79NO4
Molecular Weight:
638.0596
IUPAC Name:
N-(1,3,4-trihydroxyoctadec-8-en-2-yl)docosanamide
InChI:
InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)
InChI Key:
NKJMWDBSQFISEX-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(C(CCCC=CCCCCCCCCC)O)O)CO
Properties
Complexity:
625
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
637.601g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
638.075g/mol
Monoisotopic Mass:
637.601g/mol
Rotatable Bond Count:
36
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
1
XLogP3:
14.5
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