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CAS 13242-51-8 4-Nitrophenyl 2,3,4,6-Tri-O-acetyl-α-D-mannopyranoside molecular structure lightbox
CAS RN: 13242-51-8

4-Nitrophenyl 2,3,4,6-Tri-O-acetyl-α-D-mannopyranoside

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260615 1g Out of stock 8-10 business days Inquiry
Batchno.20251121 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS13242-51-8
  • Purity/Analytical Methods: >99.0%
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13242-51-8 / [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

Standard CAS: 13242-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13242-51-8
Multi CAS
No
Molecular Formula
C20H23NO12
Molecular Weight
469.400000
Exact Mass
469.122025
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
BEUISCKWILNFIL-SLHNCBLASA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
12
Molar refractivity
105.68
TPSA
166.8

LogP / Solubility

WLOGP
1.06
MLOGP
0.96
XLogP3
2.2
Consensus LogP
1.41
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-4.83

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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