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CAS 54336-69-5 C18 Sphingomyelin (d18:1/18:0) molecular structure lightbox
CAS RN: 54336-69-5

C18 Sphingomyelin (d18:1/18:0)

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Batchno.20260624 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54336-69-5
  • Purity/Analytical Methods: >99.0%
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54336-69-5 / [3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 54336-69-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54336-69-5
Multi CAS
Yes
Molecular Formula
C41H83N2O6P
Molecular Weight
731.100000
Exact Mass
730.598875
InChI
InChI=1S/C41H83N2O6P/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/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
InChIKey
LKQLRGMMMAHREN-NWBJSICCSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.93
Rotatable bonds
38
H-bond acceptors
6
H-bond donors
2
Molar refractivity
210.11
TPSA
107.92

LogP / Solubility

WLOGP
10.56
MLOGP
9.36
XLogP3
13.4
Consensus LogP
11.11
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-13.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.74
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)
0.32

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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