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CAS 7699-38-9 P-NITROPHENYL BETA-D-N,N’,N”-TRIACETYLCHITOTRIOSE molecular structure lightbox
CAS RN: 7699-38-9

P-NITROPHENYL BETA-D-N,N’,N”-TRIACETYLCHITOTRIOSE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS7699-38-9
  • Purity/Analytical Methods: >99.0%
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7699-38-9 / N-[2-[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 7699-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7699-38-9
Multi CAS
Yes
Molecular Formula
C30H44N4O18
Molecular Weight
748.700000
Exact Mass
748.265061
InChI
InChI=1S/C30H44N4O18/c1-11(38)31-19-23(42)22(41)16(8-35)48-29(19)51-27-18(10-37)50-30(21(25(27)44)33-13(3)40)52-26-17(9-36)49-28(20(24(26)43)32-12(2)39)47-15-6-4-14(5-7-15)34(45)46/h4-7,16-30,35-37,41-44H,8-10H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKey
UWYYAJFSFHIFNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
10
Molar refractivity
167.55
TPSA
327.43

LogP / Solubility

WLOGP
-5.15
MLOGP
-4.46
XLogP3
-4.7
Consensus LogP
-4.77
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.94

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
10

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