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Tri-b-GalNAc-PEG5-NHS ester

CAT: 0926-FT183733-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FT183733-01Size:1 mg
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CAS Number
1953146-83-2
Synonyms
Tris-GalNAc-b-PEG5-NHS ester
Smiles
C (NC (CCOCCOCCOCCOCCOCCC (ON1C (=O) CCC1=O) =O) =O) (COCCC (NCCCNC (CCCCO[C@H]2[C@H] (NC (C) =O) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O2) =O) =O) (COCCC (NCCCNC (CCCCO[C@H]3[C@H] (NC (C) =O) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O3) =O) =O) COCCC (NCCCNC (CCCCO[C@H]4[C@H] (NC (C) =O) [C@@H] (O) [C@@H] (O) [C@@H] (CO) O4) =O) =O
Molecular Formula
C79H137N11O37
Molecular Weight
1,832.99 g/mol
Controlled
No

Chemical Information

Tri-GalNAc-NHS ester
CAS Number1953146-83-2
PubChem CID166176919
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC79H137N11O37
Molecular Weight1833.0
XLogP-11
Topological Polar Surface Area666
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count37
Rotatable Bond Count72
Heavy Atom Count127
Formal Charge0
Complexity2970
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)CCOCCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)CO)O)O
InChI
InChI=1S/C79H137N11O37/c1-51(94)86-67-73(110)70(107)54(45-91)124-76(67)121-29-7-4-13-57(97)80-23-10-26-83-60(100)18-33-118-48-79(89-63(103)21-32-113-37-39-115-41-43-117-44-42-116-40-38-114-36-22-66(106)127-90-64(104)16-17-65(90)105,49-119-34-19-61(101)84-27-11-24-81-58(98)14-5-8-30-122-77-68(87-52(2)95)74(111)71(108)55(46-92)125-77)50-120-35-20-62(102)85-28-12-25-82-59(99)15-6-9-31-123-78-69(88-53(3)96)75(112)72(109)56(47-93)126-78/h54-56,67-78,91-93,107-112H,4-50H2,1-3H3,(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,94)(H,87,95)(H,88,96)(H,89,103)/t54-,55-,56-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-/m1/s1
InChIKey
JMACKZAHKSDYQD-XSFVKFJNSA-N
Chemical Structure
2D Structure
2D structure of Tri-GalNAc-NHS ester
CAS: 1953146-83-2
CID: 166176919
Formula: C79H137N11O37
MW: 1833.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1833.0
XLogP3-11
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count37
Rotatable Bond Count72
Exact Mass1831.9176843
Monoisotopic Mass1831.9176843
Topological Polar Surface Area666 Ų
Heavy Atom Count127
Formal Charge0
Complexity2970
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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