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CAS 119242-44-3 b-D-Glucopyranosyl-1,1′-N-Docosanoyl-2′-Docosanamide-4′-octadecene-1′,3′-diol molecular structure lightbox
CAS RN: 119242-44-3

b-D-Glucopyranosyl-1,1′-N-Docosanoyl-2′-Docosanamide-4′-octadecene-1′,3′-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119242-44-3
  • Purity/Analytical Methods: >99.0%
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119242-44-3 / N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]docosanamide

C22 GlcCer | GlcCer(d18:1/22:0) | N-(docosanoyl)-1-beta-glucosyl-sphing-4-enine

Standard CAS: 119242-44-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
119242-44-3
Multi CAS
No
Molecular Formula
C46H89NO8
Molecular Weight
784.200000
Exact Mass
783.658819
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1
InChIKey
YIGARKIIFOHVPF-CNUVFPMCSA-N
Synonyms
C22 GlcCer GlcCer(d18:1/22:0) N-(docosanoyl)-1-beta-glucosyl-sphing-4-enine RefChem:1085810 Glucosylceramide (d18:1/22:0)

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.93
Rotatable bonds
39
H-bond acceptors
8
H-bond donors
6
Molar refractivity
225.89
TPSA
148.71

LogP / Solubility

WLOGP
9.73
MLOGP
8.63
XLogP3
14.5
Consensus LogP
10.95
Log S (ESOL)
-8.26
Class (ESOL)
Insoluble
Log S (Ali)
-13.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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