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CAS 1401093-57-9 N-[(1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl]-2,3-dihydroxytetracosanamide molecular structure lightbox
CAS RN: 1401093-57-9

N-[(1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl]-2,3-dihydroxytetracosanamide

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2 package records0 with current stock2 grade groups
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Batchno.20260114 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS1401093-57-9
  • Purity/Analytical Methods: >99.0%
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1401093-57-9 / 2,3-dihydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide

Standard CAS: 1401093-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401093-57-9
Multi CAS
No
Molecular Formula
C42H83NO6
Molecular Weight
698.100000
Exact Mass
697.622039
SMILES
CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O)O
InChI
InChI=1S/C42H83NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-41,44-48H,3-25,27,29-36H2,1-2H3,(H,43,49)/b28-26+/t37-,38+,39?,40-,41?/m0/s1
InChIKey
WKIODQZFUMOSRL-NZUMOFPISA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.93
Rotatable bonds
38
H-bond acceptors
6
H-bond donors
6
Molar refractivity
206.66
TPSA
130.25

LogP / Solubility

WLOGP
9.6
MLOGP
8.5
XLogP3
13.7
Consensus LogP
10.6
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-12.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.72
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)
-0.17

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
6.5

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