CAS RN: 13089-27-5
(4′-NITRO)PHENYL-2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-BETA-D-GLUCOPYRANOSIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS13089-27-5
- Purity/Analytical Methods: >99.0%
13089-27-5 / [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
Basic Information
CAS
13089-27-5
Multi CAS
No
Molecular Formula
C20H24N2O11
Molecular Weight
468.400000
Exact Mass
468.138010
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18-,19-,20-/m1/s1
InChIKey
IMQGAARHTLJIRK-LASHMREHSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
107.73
TPSA
169.6
LogP / Solubility
WLOGP
0.63
MLOGP
0.59
XLogP3
0.8
Consensus LogP
0.67
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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