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L96 intermediate

CAT: 0013-GTR19277337-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277337-01Size:10 mg
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Description
L96 intermediate is a GalNAc (N-acetylgalactosamine) analogue. GalNAc is an important glycosyl structure, which mainly has the functions of "recognition and targeted delivery" in the body. It is often used in the construction of targeted delivery systems, and is particularly widely applied in the field of liver-targeted delivery.
CAS Number
1637413-82-1
Smiles
CC (=O) N[C@H]1[C@H] (OCCCCCCNC (=O) CCOCC (COCCC (=O) NCCCCCCO[C@@H]2O[C@H] (COC (C) =O) [C@H] (OC (C) =O) [C@H] (OC (C) =O) [C@H]2NC (C) =O) (COCCC (=O) NCCCCCCO[C@@H]2O[C@H] (COC (C) =O) [C@H] (OC (C) =O) [C@H] (OC (C) =O) [C@H]2NC (C) =O) NC (=O) CCCC (O) =O) O[C@H] (COC (C) =O) [C@H] (OC (C) =O) [C@@H]1OC (C) =O
Molecular Formula
C78H125N7O36
Molecular Weight
1736.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-[[1,3-bis[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
CAS Number1637413-82-1
PubChem CID168435057
IUPAC Name5-[[1,3-bis[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC78H125N7O36
Molecular Weight1736.9
XLogP-2.5
Topological Polar Surface Area561
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count36
Rotatable Bond Count68
Heavy Atom Count121
Formal Charge0
Complexity3020
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCO[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)NCCCCCCO[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)CCCC(=O)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C78H125N7O36/c1-46(86)82-66-72(116-55(10)95)69(113-52(7)92)58(40-110-49(4)89)119-75(66)107-34-22-16-13-19-31-79-61(98)28-37-104-43-78(85-64(101)26-25-27-65(102)103,44-105-38-29-62(99)80-32-20-14-17-23-35-108-76-67(83-47(2)87)73(117-56(11)96)70(114-53(8)93)59(120-76)41-111-50(5)90)45-106-39-30-63(100)81-33-21-15-18-24-36-109-77-68(84-48(3)88)74(118-57(12)97)71(115-54(9)94)60(121-77)42-112-51(6)91/h58-60,66-77H,13-45H2,1-12H3,(H,79,98)(H,80,99)(H,81,100)(H,82,86)(H,83,87)(H,84,88)(H,85,101)(H,102,103)/t58-,59-,60-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-/m1/s1
InChIKey
ABXLBOHQKKKSPI-VSYHIQGSSA-N
Chemical Structure
2D Structure
2D structure of 5-[[1,3-bis[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
CAS: 1637413-82-1
CID: 168435057
Formula: C78H125N7O36
MW: 1736.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1736.9
XLogP3-2.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count36
Rotatable Bond Count68
Exact Mass1735.8165733
Monoisotopic Mass1735.8165733
Topological Polar Surface Area561 Ų
Heavy Atom Count121
Formal Charge0
Complexity3020
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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