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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/c1-11(81)71-21-42(26(86)16(6-76)113-61(21)112)118-67-38(98)33(93)47(52(128-67)57(104)105)123-63-23(73-13(3)83)44(28(88)18(8-78)115-63)120-69-40(100)35(95)49(54(130-69)59(108)109)125-65-25(75-15(5)85)46(30(90)20(10-80)117-65)122-70-41(101)36(96)50(55(131-70)60(110)111)126-64-24(74-14(4)84)45(29(89)19(9-79)116-64)121-68-39(99)34(94)48(53(129-68)58(106)107)124-62-22(72-12(2)82)43(27(87)17(7-77)114-62)119-66-37(97)31(91)32(92)51(127-66)56(102)103/h16-55,61-70,76-80,86-101,112H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)
InChIKey
LSEDXWWDQCFYSU-UHFFFAOYSA-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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