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CAS 17283-91-9 N-NERVONYL CEREBROSIDE molecular structure lightbox
CAS RN: 17283-91-9

N-NERVONYL CEREBROSIDE

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  • Product code: starshine_CAS17283-91-9
  • Purity/Analytical Methods: >99.0%
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17283-91-9 / (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide

Standard CAS: 17283-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17283-91-9
Multi CAS
No
Molecular Formula
C48H91NO8
Molecular Weight
810.200000
Exact Mass
809.674469
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
InChIKey
WBOZIXHPUPAOIA-JMDWBTAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.9
Rotatable bonds
40
H-bond acceptors
8
H-bond donors
6
Molar refractivity
235.03
TPSA
148.71

LogP / Solubility

WLOGP
10.28
MLOGP
9.12
XLogP3
14.7
Consensus LogP
11.37
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-13.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.26
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)
-0.36

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
7.5

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