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CAS 111122-57-7 N-DECANOYL-D-ERYTHRO-SPHINGOSINE molecular structure lightbox
CAS RN: 111122-57-7

N-DECANOYL-D-ERYTHRO-SPHINGOSINE

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Batchno.20250814 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS111122-57-7
  • Purity/Analytical Methods: >99.0%
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111122-57-7 / N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]decanamide

N-decanoyl-D-erythro-sphingosine | N-Decanoylsphingosine | N-decanoylceramide

Standard CAS: 111122-57-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111122-57-7
Multi CAS
Yes
Molecular Formula
C28H55NO3
Molecular Weight
453.700000
Exact Mass
453.418195
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC)O
InChI
InChI=1S/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h21,23,26-27,30-31H,3-20,22,24-25H2,1-2H3,(H,29,32)/b23-21+/t26-,27+/m0/s1
InChIKey
FDWVAQFAMZLCAX-NBNLIBPQSA-N
Synonyms
N-decanoyl-D-erythro-sphingosine N-Decanoylsphingosine N-decanoylceramide N-Decanoyl-D-sphingosine C10 Ceramide

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.89
Rotatable bonds
24
H-bond acceptors
3
H-bond donors
3
Molar refractivity
137.85
TPSA
69.56

LogP / Solubility

WLOGP
7.22
MLOGP
6.39
XLogP3
9.6
Consensus LogP
7.74
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.48
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)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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