CAS RN: 103348-50-1
(2S,3R,4E)-2-AZIDO-3-BENZOYL-ERYTHRO-SPHINGOSINE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS103348-50-1
- Purity/Analytical Methods: >99.0%
103348-50-1 / [(E,2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate
(2S,3R,4E)-2-Azido-3-benzoyloxy-4-octadecen-1-ol
Basic Information
CAS
103348-50-1
Multi CAS
Yes
Molecular Formula
C25H39N3O3
Molecular Weight
429.600000
Exact Mass
429.299142
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N=[N+]=[N-])OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1
InChIKey
ORUYONFWESLTQS-MLQNYIGJSA-N
Synonyms
(2S,3R,4E)-2-Azido-3-benzoyloxy-4-octadecen-1-ol
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
18
H-bond acceptors
4
H-bond donors
1
Molar refractivity
125.88
TPSA
95.29
LogP / Solubility
WLOGP
7.14
MLOGP
6.31
XLogP3
9.3
Consensus LogP
7.58
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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