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CAS 104404-17-3 CERAMIDE molecular structure lightbox
CAS RN: 104404-17-3

CERAMIDE

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  • Product code: starshine_CAS104404-17-3
  • Purity/Analytical Methods: >99.0%
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104404-17-3 / 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

Ceramide (lipids) | N-Acyl Sphingosine | RefChem:1081348

Standard CAS: 104404-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104404-17-3
Multi CAS
Yes
Molecular Formula
C44H85NO9
Molecular Weight
772.100000
Exact Mass
771.622433
SMILES
CCCCCCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+
InChIKey
RHRWRRHWGAOQBC-NHQGMKOOSA-N
Synonyms
Ceramide (lipids) N-Acyl Sphingosine RefChem:1081348 CHEBI:17761 DTXSID70146464

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
37
H-bond acceptors
9
H-bond donors
7
Molar refractivity
218.04
TPSA
168.94

LogP / Solubility

WLOGP
7.92
MLOGP
7.04
XLogP3
12.7
Consensus LogP
9.22
Log S (ESOL)
-7.17
Class (ESOL)
Insoluble
Log S (Ali)
-11.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

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
8

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