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CAS 340702-68-3 2-(2′-HydroxytetracosanoylaMino)-octadecane-1,3,4-triol tetraacetate molecular structure lightbox
CAS RN: 340702-68-3

2-(2′-HydroxytetracosanoylaMino)-octadecane-1,3,4-triol tetraacetate

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  • Product code: starshine_CAS340702-68-3
  • Purity/Analytical Methods: >99.0%
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340702-68-3 / [3,4-diacetyloxy-2-(2-acetyloxytetracosanoylamino)octadecyl] acetate

Standard CAS: 340702-68-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
340702-68-3
Multi CAS
Yes
Molecular Formula
C50H93NO9
Molecular Weight
852.300000
Exact Mass
851.685034
InChI
InChI=1S/C50H93NO9/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(59-44(5)54)50(56)51-46(41-57-42(3)52)49(60-45(6)55)47(58-43(4)53)39-37-35-33-31-29-20-18-16-14-12-10-8-2/h46-49H,7-41H2,1-6H3,(H,51,56)
InChIKey
QHCVTRLLENFCDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.9
Rotatable bonds
43
H-bond acceptors
9
H-bond donors
1
Molar refractivity
243.55
TPSA
134.3

LogP / Solubility

WLOGP
13.13
MLOGP
11.63
XLogP3
18.1
Consensus LogP
14.29
Log S (ESOL)
-10.56
Class (ESOL)
Insoluble
Log S (Ali)
-16.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.41

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
6

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