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CAS 108392-10-5 N-OLEOYL-D-SPHINGOMYELIN molecular structure lightbox
CAS RN: 108392-10-5

N-OLEOYL-D-SPHINGOMYELIN

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Batchno.20250206 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS108392-10-5
  • Purity/Analytical Methods: >99.0%
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108392-10-5 / [(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-Hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 108392-10-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
108392-10-5
Multi CAS
Yes
Molecular Formula
C41H81N2O6P
Molecular Weight
729.100000
Exact Mass
728.583225
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1
InChIKey
NBEADXWAAWCCDG-QDDWGVBQSA-N
Synonyms
[(2S,3R)-3-Hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.88
Rotatable bonds
37
H-bond acceptors
6
H-bond donors
2
Molar refractivity
210.02
TPSA
107.92

LogP / Solubility

WLOGP
10.33
MLOGP
9.16
XLogP3
12.4
Consensus LogP
10.63
Log S (ESOL)
-8.43
Class (ESOL)
Insoluble
Log S (Ali)
-13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.42
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)
0.17

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
5.5

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