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CAS 102917-80-6 (2S,3R,4E)-N-TETRACOSANOYL SPHINGOSINE molecular structure lightbox
CAS RN: 102917-80-6

(2S,3R,4E)-N-TETRACOSANOYL SPHINGOSINE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260214 1mg In stock Shanghai Inquiry
Batchno.20260215 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102917-80-6
  • Purity/Analytical Methods: >99.0%
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102917-80-6 / N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

Lignoceric Ceramide | N-(1,3-dihydroxyoctadec-4-en-2-yl)tetracosanamide | SCHEMBL8010984

Standard CAS: 102917-80-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
102917-80-6
Multi CAS
Yes
Molecular Formula
C42H83NO3
Molecular Weight
650.100000
Exact Mass
649.637296
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)
InChIKey
ZJVVOYPTFQEGPH-UHFFFAOYSA-N
Synonyms
Lignoceric Ceramide N-(1,3-dihydroxyoctadec-4-en-2-yl)tetracosanamide SCHEMBL8010984 DTXSID70391336 PD210944

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.93
Rotatable bonds
38
H-bond acceptors
3
H-bond donors
3
Molar refractivity
202.49
TPSA
69.56

LogP / Solubility

WLOGP
12.68
MLOGP
11.22
XLogP3
17.2
Consensus LogP
13.7
Log S (ESOL)
-9.35
Class (ESOL)
Insoluble
Log S (Ali)
-14.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.32

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

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