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GalNac-L96 analog

CAT: 0013-GTR19216132-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19216132-01Size:100 mg
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Description
GalNAc-L96 analog is an intermediate in the synthesis of the asialoglycoprotein receptor (ASGPR) ligand GalNAc-L96.
CAS Number
1159408-72-6
Purity
>98%
Smiles
C (C1C=CC=CC=1) (C1C=CC (OC) =CC=1) (C1C=CC (OC) =CC=1) OC[C@@H]1C[C@@H] (O) CN1C (=O) CCCCCCCCCCC (=O) NC (COCCC (=O) NCCCNC (=O) CCCCO[C@@H]1O[C@H] (COC (=O) C) [C@H] (OC (=O) C) [C@H] (OC (=O) C) [C@H]1NC (=O) C) (COCCC (=O) NCCCNC (=O) CCCCO[C@@H]1O[C@H] (COC (=O) C) [C@H] (OC (=O) C) [C@H] (OC (=O) C) [C@H]1NC (=O) C) COCCC (=O) NCCCNC (=O) CCCCO[C@@H]1O[C@H] (COC (=O) C) [C@H] (OC (=O) C) [C@H] (OC (=O) C) [C@H]1NC (=O) C
Molecular Formula
C117H175N11O42
Molecular Weight
2407.69
Notes
For research use only.

Chemical Information

GalNac-L96 analog
CAS Number1159408-72-6
PubChem CID162394060
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
Molecular FormulaC117H175N11O42
Molecular Weight2407.7
XLogP1.7
Topological Polar Surface Area679
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count42
Rotatable Bond Count89
Heavy Atom Count170
Formal Charge0
Complexity4480
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)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4C[C@@H](C[C@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C117H175N11O42/c1-74(129)124-104-110(165-83(10)138)107(162-80(7)135)93(68-158-77(4)132)168-113(104)155-59-29-26-37-96(142)118-53-32-56-121-99(145)50-62-152-71-116(72-153-63-51-100(146)122-57-33-54-119-97(143)38-27-30-60-156-114-105(125-75(2)130)111(166-84(11)139)108(163-81(8)136)94(169-114)69-159-78(5)133,73-154-64-52-101(147)123-58-34-55-120-98(144)39-28-31-61-157-115-106(126-76(3)131)112(167-85(12)140)109(164-82(9)137)95(170-115)70-160-79(6)134)127-102(148)40-24-19-17-15-16-18-20-25-41-103(149)128-66-90(141)65-89(128)67-161-117(86-35-22-21-23-36-86,87-42-46-91(150-13)47-43-87)88-44-48-92(151-14)49-45-88/h21-23,35-36,42-49,89-90,93-95,104-115,141H,15-20,24-34,37-41,50-73H2,1-14H3,(H,118,142)(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,147)(H,124,129)(H,125,130)(H,126,131)(H,127,148)/t89-,90+,93+,94+,95+,104+,105+,106+,107-,108-,109-,110+,111+,112+,113+,114+,115+/m0/s1
InChIKey
GGDUVQWHSIEKKC-LJNDWZPRSA-N
Chemical Structure
2D Structure
2D structure of GalNac-L96 analog
CAS: 1159408-72-6
CID: 162394060
Formula: C117H175N11O42
MW: 2407.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2407.7
XLogP31.7
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count42
Rotatable Bond Count89
Exact Mass2407.1929635
Monoisotopic Mass2406.1896086
Topological Polar Surface Area679 Ų
Heavy Atom Count170
Formal Charge0
Complexity4480
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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