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CAS 57282-62-9 Hyaluronate Decasaccharide molecular structure lightbox
CAS RN: 57282-62-9

Hyaluronate Decasaccharide

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  • Product code: ICTH1149
  • Purity/Analytical Methods: >95.0%(HPLC)
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57282-62-9 / 6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 57282-62-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57282-62-9
Multi CAS
Yes
Molecular Formula
C70H107N5O56
Molecular Weight
1914.600000
Exact Mass
1913.567867
InChI
InChI=1S/C70H107N5O56/c1-12(82)71-17(6-76)43(27(88)18(87)7-77)118-67-39(100)34(95)48(53(128-67)58(106)107)123-63-24(73-14(3)84)45(29(90)20(9-79)115-63)120-69-41(102)36(97)50(55(130-69)60(110)111)125-65-26(75-16(5)86)47(31(92)22(11-81)117-65)122-70-42(103)37(98)51(56(131-70)61(112)113)126-64-25(74-15(4)85)46(30(91)21(10-80)116-64)121-68-40(101)35(96)49(54(129-68)59(108)109)124-62-23(72-13(2)83)44(28(89)19(8-78)114-62)119-66-38(99)32(93)33(94)52(127-66)57(104)105/h6,17-56,62-70,77-81,87-103H,7-11H2,1-5H3,(H,71,82)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t17-,18+,19+,20+,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-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-,64-,65-,66+,67+,68+,69+,70+/m0/s1
InChIKey
MFGYLKSHPJKCDO-OOUJDVOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
131
Fraction Csp3
0.86
Rotatable bonds
33
H-bond acceptors
51
H-bond donors
32
Molar refractivity
390.43
TPSA
952.43

LogP / Solubility

WLOGP
-21.62
MLOGP
-18.82
XLogP3
-17.9
Consensus LogP
-19.45
Log S (ESOL)
4.09
Class (ESOL)
Highly soluble
Log S (Ali)
0.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.88
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)
-29.75

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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