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CAS 36467-68-2 N,N’,N”,N”’,N””-Pentaacetylchitopentaose molecular structure lightbox
CAS RN: 36467-68-2

N,N’,N”,N”’,N””-Pentaacetylchitopentaose

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260216 10mg In stock Shandong Inquiry
  • Product code: ICTP2027
  • Purity/Analytical Methods: >97.0%(HPLC)
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36467-68-2 / N-[5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 36467-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36467-68-2
Multi CAS
Yes
Molecular Formula
C40H67N5O26
Molecular Weight
1034.000000
Exact Mass
1033.407427
InChI
InChI=1S/C40H67N5O26/c1-12(52)41-17(6-46)27(58)33(18(57)7-47)68-38-24(43-14(3)54)30(61)35(20(9-49)65-38)70-40-26(45-16(5)56)32(63)36(22(11-51)67-40)71-39-25(44-15(4)55)31(62)34(21(10-50)66-39)69-37-23(42-13(2)53)29(60)28(59)19(8-48)64-37/h6,17-40,47-51,57-63H,7-11H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,56)/t17?,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37?,38+,39+,40?/m1/s1
InChIKey
DPTYILOGADPXRZ-VBTQHNIZSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Fraction Csp3
0.88
Rotatable bonds
18
H-bond acceptors
26
H-bond donors
17
Molar refractivity
224.51
TPSA
471.33

LogP / Solubility

WLOGP
-11.21
MLOGP
-9.76
XLogP3
-11.2
Consensus LogP
-10.72
Log S (ESOL)
2
Class (ESOL)
Highly soluble
Log S (Ali)
0.05
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.76
Class (SILICOS-IT)
Highly 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)
-16.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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