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CAS 38854-46-5 N,N’,N”,N”’,N””,N””’-Hexaacetylchitohexaose molecular structure lightbox
CAS RN: 38854-46-5

N,N’,N”,N”’,N””,N””’-Hexaacetylchitohexaose

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Batchno.20250509 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS38854-46-5
  • Purity/Analytical Methods: >99.0%
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38854-46-5 / N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 38854-46-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38854-46-5
Multi CAS
Yes
Molecular Formula
C48H80N6O31
Molecular Weight
1237.200000
Exact Mass
1236.486800
InChI
InChI=1S/C48H80N6O31/c1-14(62)49-20(7-55)32(69)39(21(68)8-56)81-45-28(51-16(3)64)35(72)41(23(10-58)77-45)83-47-30(53-18(5)66)37(74)43(25(12-60)79-47)85-48-31(54-19(6)67)38(75)42(26(13-61)80-48)84-46-29(52-17(4)65)36(73)40(24(11-59)78-46)82-44-27(50-15(2)63)34(71)33(70)22(9-57)76-44/h7,20-48,56-61,68-75H,8-13H2,1-6H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-/m0/s1
InChIKey
FUHDMRPNDKDRFE-LPUYKFNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.85
Rotatable bonds
26
H-bond acceptors
31
H-bond donors
20
Molar refractivity
269.93
TPSA
567.19

LogP / Solubility

WLOGP
-13.39
MLOGP
-11.66
XLogP3
-13.6
Consensus LogP
-12.88
Log S (ESOL)
2.64
Class (ESOL)
Highly soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.3
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)
-19.78

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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