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CAS 114297-20-0 soya-cerebroside I molecular structure lightbox
CAS RN: 114297-20-0

soya-cerebroside I

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  • Product code: starshine_CAS114297-20-0
  • Purity/Analytical Methods: >99.0%
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114297-20-0 / (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Soya-cerebroside I | (2R)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide | 1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine

Standard CAS: 114297-20-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114297-20-0
Multi CAS
Yes
Molecular Formula
C40H75NO9
Molecular Weight
714.000000
Exact Mass
713.544183
SMILES
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O
InChI
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
InChIKey
HOMYIYLRRDTKAA-HIMJKWBMSA-N
Synonyms
Soya-cerebroside I (2R)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine Hexadecanamide, N-(1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadienyl)-2-hydroxy-, (1S-(1R*(S*),2S*,3E,7E))- (2R)-2-hydroxy-N-((3R,4E,8E)-3-hydroxy-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoctadeca-4,8-dien-2-yl)hexadecanamide

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.88
Rotatable bonds
32
H-bond acceptors
9
H-bond donors
7
Molar refractivity
199.48
TPSA
168.94

LogP / Solubility

WLOGP
6.13
MLOGP
5.46
XLogP3
9.6
Consensus LogP
7.06
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.23
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)
-2.72

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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