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CAS 857895-26-2 Gb4 Ceramide molecular structure lightbox
CAS RN: 857895-26-2

Gb4 Ceramide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 1mg Out of stock 8-10 business days Inquiry
  • Product code: ICTG0580
  • Purity/Analytical Methods: >95.0%(HPLC)
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857895-26-2 / N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide

Standard CAS: 857895-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
857895-26-2
Multi CAS
No
Molecular Formula
C60H110N2O23
Molecular Weight
1227.500000
Exact Mass
1226.749938
InChI
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40+,41+,42+,43+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58+,59-,60+/m0/s1
InChIKey
BLRBAJXLYBVISP-XPTZFRITSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.93
Rotatable bonds
43
H-bond acceptors
23
H-bond donors
15
Molar refractivity
307.68
TPSA
395.03

LogP / Solubility

WLOGP
1
MLOGP
1.01
XLogP3
5.4
Consensus LogP
2.47
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.63
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
No
Log Kp (skin permeation)
-9.5

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
10

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