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Lithocholic amide-C2-N (didecane)

CAT: 0013-GTR19274449-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274449-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lithocholic amide-C2-N (didecane) (Compound LC10) is a derivative of lithocholic acid. This compound spontaneously forms lipid nanoparticles in aqueous environments, allowing it to penetrate the skin and reach the dermis, where it exerts anti-inflammatory effects on psoriasis-like chronic skin inflammation. Lithocholic amide-C2-N (didecane) inhibits abnormal keratinocyte proliferation, downregulates the mRNA expression of the psoriasis-related receptor EphA2, and reduces serum levels of various pro-inflammatory factors (such as IL-1α, IL-1β, and IFN-γ) by inhibiting the activation of the Th17/Th2 inflammatory pathways.
CAS Number
2768690-22-6
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (O) CC4) [H]) (CC1) [H]) [H]) (CC[C@@]2 ([C@@H] (CCC (NCCN (CCCCCCCCCC) CCCCCCCCCC) =O) C) [H]) [H]
Molecular Formula
C46H86N2O2
Molecular Weight
699.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CAS Number2768690-22-6
PubChem CID168322722
IUPAC Name(4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
Molecular FormulaC46H86N2O2
Molecular Weight699.2
XLogP15.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Heavy Atom Count50
Formal Charge0
Complexity919
SMILES
CCCCCCCCCCN(CCCCCCCCCC)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C46H86N2O2/c1-6-8-10-12-14-16-18-20-33-48(34-21-19-17-15-13-11-9-7-2)35-32-47-44(50)27-22-37(3)41-25-26-42-40-24-23-38-36-39(49)28-30-45(38,4)43(40)29-31-46(41,42)5/h37-43,49H,6-36H2,1-5H3,(H,47,50)/t37-,38-,39-,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
IMZLXNOWENPGLY-RPXZJJFJSA-N
Chemical Structure
2D Structure
2D structure of (4R)-N-[2-(didecylamino)ethyl]-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CAS: 2768690-22-6
CID: 168322722
Formula: C46H86N2O2
MW: 699.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.2
XLogP315.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count25
Exact Mass698.66892999
Monoisotopic Mass698.66892999
Topological Polar Surface Area52.6 Ų
Heavy Atom Count50
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T87763-01C2-Amide-C4-NH2
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