Compound Summary for: CID 5282506

Molecular Formula: C22H38O7   Molecular Weight: 414.53292   InChIKey: NULLRXHRYOXSEW-LAUBAEHRSA-N
Compound Information
CID 5282506
Create Date: 2005-10-11
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 414.53292 [g/mol]
Molecular FormulaC22H38O7
XLogP36.1
H-Bond Donor3
H-Bond Acceptor7
Rotatable Bond Count18
Exact Mass414.261754
MonoIsotopic Mass414.261754
Topological Polar Surface Area113
Heavy Atom Count29
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[(2S)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethyl] hexadecanoate
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+/m0/s1
InChIKeyNULLRXHRYOXSEW-LAUBAEHRSA-N
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OCC(C1C(=O)C(=C(O1)O)O)O
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O
Old Version Substance Information