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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/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1
InChIKey
MRVRZXMLIKCXOT-SHLWWNIASA-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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