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Trehalose 6-hexadecanoate

CAT: 0926-SBA93993-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-SBA93993-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
42939-93-5
Smiles
O[C@@H]1[C@@H] (O) [C@H] (O) [C@@H] (CO) O[C@@H]1O[C@H]2O[C@H] (COC (CCCCCCCCCCCCCCC) =O) [C@@H] (O) [C@H] (O) [C@H]2O
Molecular Formula
C28H52O12
Molecular Weight
580.71 g/mol
Controlled
No

Chemical Information

alpha,alpha'-Trehalose 6-palmitate

Alpha,alpha'-Trehalose 6-palmitate is a lipopolysaccharide.

CAS Number42939-93-5
PubChem CID15071718
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
Molecular FormulaC28H52O12
Molecular Weight580.7
XLogP3.2
Topological Polar Surface Area196
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count20
Heavy Atom Count40
Formal Charge0
Complexity682
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19-22(32)24(34)26(36)28(39-19)40-27-25(35)23(33)21(31)18(16-29)38-27/h18-19,21-29,31-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
VNHFMAKRYDWMAF-FJUFGMPQSA-N
Chemical Structure
2D Structure
2D structure of alpha,alpha'-Trehalose 6-palmitate
CAS: 42939-93-5
CID: 15071718
Formula: C28H52O12
MW: 580.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.7
XLogP33.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count20
Exact Mass580.34587709
Monoisotopic Mass580.34587709
Topological Polar Surface Area196 Ų
Heavy Atom Count40
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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