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N-Butyroyl phytosphingosine

CAT: 0926-FB19594-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FB19594-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
409085-57-0
Synonyms
N-[ (1S,2S,3R) -2,3-Dihydroxy-1- (hydroxymethyl) heptadecyl]butanamide; C4-Phytoceramide
MDL Number
MFCD28988573
Smiles
CCCCCCCCCCCCCC[C@H] ([C@H] ([C@H] (CO) NC (=O) CCC) O) O
Molecular Formula
C22H45NO4
Molecular Weight
387.6 g/mol
Controlled
No

Chemical Information

N-Butyroyl Phytosphingosine
CAS Number409085-57-0
PubChem CID71314462
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
Molecular FormulaC22H45NO4
Molecular Weight387.6
XLogP5.7
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count19
Heavy Atom Count27
Formal Charge0
Complexity338
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCC)O)O
InChI
InChI=1S/C22H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(25)22(27)19(18-24)23-21(26)16-4-2/h19-20,22,24-25,27H,3-18H2,1-2H3,(H,23,26)/t19-,20+,22-/m0/s1
InChIKey
CRVGCEIWUOFGLZ-VWPQPMDRSA-N
Chemical Structure
2D Structure
2D structure of N-Butyroyl Phytosphingosine
CAS: 409085-57-0
CID: 71314462
Formula: C22H45NO4
MW: 387.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.6
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count19
Exact Mass387.33485892
Monoisotopic Mass387.33485892
Topological Polar Surface Area89.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity338
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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