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2-Hydroxydecanal Fingolimod

CAT: 0572-TRC-H354150-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H354150-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1807606-93-4
Hazard Statement
No Data Available
Smiles
CCCCCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)C(O)CCCCCCCC)cc1
Molecular Formula
C33 H59 N O4
Molecular Weight
533.826
InChI
InChI=1S/C33H59NO4/c1-3-5-7-9-11-12-13-14-15-17-19-29-21-23-30(24-22-29)25-26-33(27-35,28-36)34-32(38)31(37)20-18-16-10-8-6-4-2/h21-24,31,35-37H,3-20,25-28H2,1-2H3,(H,34,38)
Additionnal Information
IUPAC name: N-[4-(4-dodecylphenyl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-hydroxydecanamide
Shipping Conditions
Room Temperature

Chemical Information

2-Hydroxydecanal Fingolimod
CAS Number1807606-93-4
PubChem CID169441323
IUPAC NameN-[4-(4-dodecylphenyl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-hydroxydecanamide
Molecular FormulaC33H59NO4
Molecular Weight533.8
XLogP9.9
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count25
Heavy Atom Count38
Formal Charge0
Complexity543
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)NC(=O)C(CCCCCCCC)O
InChI
InChI=1S/C33H59NO4/c1-3-5-7-9-11-12-13-14-15-17-19-29-21-23-30(24-22-29)25-26-33(27-35,28-36)34-32(38)31(37)20-18-16-10-8-6-4-2/h21-24,31,35-37H,3-20,25-28H2,1-2H3,(H,34,38)
InChIKey
KWIYQTIBWFYXBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxydecanal Fingolimod
CAS: 1807606-93-4
CID: 169441323
Formula: C33H59NO4
MW: 533.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.8
XLogP39.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count25
Exact Mass533.44440936
Monoisotopic Mass533.44440936
Topological Polar Surface Area89.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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