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Pacfa ceramide

CAT: 0926-MAC78858-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-MAC78858-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262788-58-8
Smiles
OC[C@] ([H]) (NC (CCCCCCCCC1 (N=N1) CCCC#C) =O) [C@] ([H]) (O) /C=C/CCCCCCCCCCCCC
Molecular Formula
C33H59N3O3
Molecular Weight
545.84 g/mol
Controlled
No

Chemical Information

pacFA Ceramide
CAS Number1262788-58-8
PubChem CID136212884
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-9-(3-pent-4-ynyldiazirin-3-yl)nonanamide
Molecular FormulaC33H59N3O3
Molecular Weight545.8
XLogP9.9
Topological Polar Surface Area94.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count28
Heavy Atom Count39
Formal Charge0
Complexity706
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC1(N=N1)CCCC#C)O
InChI
InChI=1S/C33H59N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-25-31(38)30(29-37)34-32(39)26-22-19-16-17-20-24-28-33(35-36-33)27-23-6-4-2/h2,21,25,30-31,37-38H,3,5-20,22-24,26-29H2,1H3,(H,34,39)/b25-21+/t30-,31+/m0/s1
InChIKey
KDXDYUWVHUNMOG-MTADNARYSA-N
Chemical Structure
2D Structure
2D structure of pacFA Ceramide
CAS: 1262788-58-8
CID: 136212884
Formula: C33H59N3O3
MW: 545.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.8
XLogP39.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count28
Exact Mass545.45564275
Monoisotopic Mass545.45564275
Topological Polar Surface Area94.3 Ų
Heavy Atom Count39
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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