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CAS 4201-62-1 N-[(1S,2R,3E)-1-[(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyl)oxymethyl]-2-hydroxy-3-heptadecenyl]hexadecanamide molecular structure lightbox
CAS RN: 4201-62-1

N-[(1S,2R,3E)-1-[(4-O-β-D-Galactopyranosyl-β-D-glucopyranosyl)oxymethyl]-2-hydroxy-3-heptadecenyl]hexadecanamide

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  • Product code: starshine_CAS4201-62-1
  • Purity/Analytical Methods: >99.0%
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4201-62-1 / N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanamide

Standard CAS: 4201-62-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4201-62-1
Multi CAS
Yes
Molecular Formula
C46H87NO13
Molecular Weight
862.200000
Exact Mass
861.617742
InChI
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)
InChIKey
HLIJNIKSBCIDGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.93
Rotatable bonds
36
H-bond acceptors
13
H-bond donors
9
Molar refractivity
230.82
TPSA
227.86

LogP / Solubility

WLOGP
5.21
MLOGP
4.67
XLogP3
9.1
Consensus LogP
6.33
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-10.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.91
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)
-4.28

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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