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CAS 71965-57-6 GLOBOTRIAOSYLCERAMIDE PORCINE molecular structure lightbox
CAS RN: 71965-57-6

GLOBOTRIAOSYLCERAMIDE PORCINE

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Batchno.20260320 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS71965-57-6
  • Purity/Analytical Methods: >99.0%
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71965-57-6 / N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]acetamide

Standard CAS: 71965-57-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71965-57-6
Multi CAS
Yes
Molecular Formula
C38H69NO18
Molecular Weight
827.900000
Exact Mass
827.451464
InChI
InChI=1S/C38H69NO18/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(44)22(39-21(2)43)20-52-36-32(50)29(47)34(25(18-41)54-36)57-38-33(51)30(48)35(26(19-42)55-38)56-37-31(49)28(46)27(45)24(17-40)53-37/h15-16,22-38,40-42,44-51H,3-14,17-20H2,1-2H3,(H,39,43)/b16-15+/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-/m0/s1
InChIKey
HFQKBOPMAOTAIR-TZSVBWBLSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.92
Rotatable bonds
25
H-bond acceptors
18
H-bond donors
12
Molar refractivity
198.82
TPSA
307.01

LogP / Solubility

WLOGP
-2.43
MLOGP
-2.06
XLogP3
-0.3
Consensus LogP
-1.6
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.49

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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