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CAS 83143-57-1 OCTA-N-ACETYLCHITOOCTAOSE molecular structure lightbox
CAS RN: 83143-57-1

OCTA-N-ACETYLCHITOOCTAOSE

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Batchno.20250120 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS83143-57-1
  • Purity/Analytical Methods: >99.0%
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83143-57-1 / 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,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-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: 83143-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83143-57-1
Multi CAS
No
Molecular Formula
C64H106N8O41
Molecular Weight
1643.600000
Exact Mass
1642.645545
InChI
InChI=1S/C64H106N8O41/c1-18(82)65-26(9-73)42(91)51(27(90)10-74)107-59-36(67-20(3)84)45(94)53(29(12-76)101-59)109-61-38(69-22(5)86)47(96)55(31(14-78)103-61)111-63-40(71-24(7)88)49(98)57(33(16-80)105-63)113-64-41(72-25(8)89)50(99)56(34(17-81)106-64)112-62-39(70-23(6)87)48(97)54(32(15-79)104-62)110-60-37(68-21(4)85)46(95)52(30(13-77)102-60)108-58-35(66-19(2)83)44(93)43(92)28(11-75)100-58/h9,26-64,74-81,90-99H,10-17H2,1-8H3,(H,65,82)(H,66,83)(H,67,84)(H,68,85)(H,69,86)(H,70,87)(H,71,88)(H,72,89)/t26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
XAXRGODYJZBICA-XEQPMRAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
113
Fraction Csp3
0.86
Rotatable bonds
34
H-bond acceptors
41
H-bond donors
26
Molar refractivity
358.39
TPSA
743.23

LogP / Solubility

WLOGP
-17.46
MLOGP
-15.19
XLogP3
-17.9
Consensus LogP
-16.85
Log S (ESOL)
3.21
Class (ESOL)
Highly soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.07
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)
-25.14

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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