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CAS 79127-58-5 HEPTA-N-ACETYLCHITOHEPTAOSE molecular structure lightbox
CAS RN: 79127-58-5

HEPTA-N-ACETYLCHITOHEPTAOSE

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Batchno.20260123 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS79127-58-5
  • Purity/Analytical Methods: >99.0%
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79127-58-5 / 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,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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 79127-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79127-58-5
Multi CAS
No
Molecular Formula
C56H93N7O36
Molecular Weight
1440.400000
Exact Mass
1439.566172
InChI
InChI=1S/C56H93N7O36/c1-16(72)57-23(8-64)37(80)45(24(79)9-65)94-52-32(59-18(3)74)40(83)47(26(11-67)89-52)96-54-34(61-20(5)76)42(85)49(28(13-69)91-54)98-56-36(63-22(7)78)44(87)50(30(15-71)93-56)99-55-35(62-21(6)77)43(86)48(29(14-70)92-55)97-53-33(60-19(4)75)41(84)46(27(12-68)90-53)95-51-31(58-17(2)73)39(82)38(81)25(10-66)88-51/h8,23-56,65-71,79-87H,9-15H2,1-7H3,(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,61,76)(H,62,77)(H,63,78)/t23-,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+,49+,50+,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey
UKZKHAFAYSQVFL-MBGZTGDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
99
Fraction Csp3
0.86
Rotatable bonds
30
H-bond acceptors
36
H-bond donors
23
Molar refractivity
314.16
TPSA
655.21

LogP / Solubility

WLOGP
-15.43
MLOGP
-13.43
XLogP3
-15.8
Consensus LogP
-14.89
Log S (ESOL)
2.93
Class (ESOL)
Highly soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.18
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)
-22.46

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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