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Glycerol derivative 1

CAT: 0931-T19534Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T19534Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128400-55-5
Target
Others
Related Pathways
Others
Bioactivity
Glycerol derivative 1 is a compound named [ (1R) -1-[ (2S) -2- (hexadecanoyloxy) -3- (hexadecanoyloxy) propoxy]-1- (hydroxymethyl) ethyl] hexadecanoate, characterized as odorless and tasteless. It appears as a white or cream-colored powder and is insoluble in water, but highly soluble in (methanol) .
Smiles
[Cl-].O=C(OC1CCN(C(=O)OCC(OC)COC(=O)N(C(=O)C=2C=CC=CC2OC)CC=3C=CC=C[N+]3CC)CC1)NCCCCCCCCCCCCCCCCCC
Molecular Formula
C46H73ClN4O9
Molecular Weight
861.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Glycerol derivative 1
CAS Number128400-55-5
PubChem CID9919108
IUPAC Name[3-[(1-ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylate chloride
Molecular FormulaC46H73ClN4O9
Molecular Weight861.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Heavy Atom Count60
Formal Charge0
Complexity1150
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OCC(COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC.[Cl-]
InChI
InChI=1S/C46H72N4O9.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4;/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3;1H
InChIKey
IXRMFSBOHHRXSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glycerol derivative 1
CAS: 128400-55-5
CID: 9919108
Formula: C46H73ClN4O9
MW: 861.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count31
Exact Mass860.5066076
Monoisotopic Mass860.5066076
Topological Polar Surface Area137 Ų
Heavy Atom Count60
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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