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CAS 71058-16-7 Hyaluronate Dodecasaccharide molecular structure lightbox
CAS RN: 71058-16-7

Hyaluronate Dodecasaccharide

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  • Product code: ICTH1666
  • Purity/Analytical Methods: >95.0%(HPLC)
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71058-16-7 / 6-[3-acetamido-2-[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-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: 71058-16-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71058-16-7
Multi CAS
Yes
Molecular Formula
C84H128N6O67
Molecular Weight
2293.900000
Exact Mass
2292.679328
InChI
InChI=1S/C84H128N6O67/c1-13(97)85-25-50(31(103)19(7-91)135-73(25)134)141-80-45(117)39(111)56(62(153-80)68(124)125)147-75-27(87-15(3)99)52(33(105)21(9-93)137-75)143-82-47(119)41(113)58(64(155-82)70(128)129)149-77-29(89-17(5)101)54(35(107)23(11-95)139-77)145-84-49(121)43(115)60(66(157-84)72(132)133)151-78-30(90-18(6)102)55(36(108)24(12-96)140-78)146-83-48(120)42(114)59(65(156-83)71(130)131)150-76-28(88-16(4)100)53(34(106)22(10-94)138-76)144-81-46(118)40(112)57(63(154-81)69(126)127)148-74-26(86-14(2)98)51(32(104)20(8-92)136-74)142-79-44(116)37(109)38(110)61(152-79)67(122)123/h19-66,73-84,91-96,103-121,134H,7-12H2,1-6H3,(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)
InChIKey
YNAOJUDZRJQGPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
157
Fraction Csp3
0.86
Rotatable bonds
40
H-bond acceptors
61
H-bond donors
38
Molar refractivity
467.84
TPSA
1136.67

LogP / Solubility

WLOGP
-25.74
MLOGP
-22.4
XLogP3
-21.4
Consensus LogP
-23.18
Log S (ESOL)
4.79
Class (ESOL)
Highly soluble
Log S (Ali)
0.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.99
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)
-34.99

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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