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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/c1-14(98)85-20(7-91)51(32(105)21(104)8-92)141-80-46(119)40(113)57(63(153-80)69(126)127)147-75-28(87-16(3)100)53(34(107)23(10-94)137-75)143-82-48(121)42(115)59(65(155-82)71(130)131)149-77-30(89-18(5)102)55(36(109)25(12-96)139-77)145-84-50(123)44(117)61(67(157-84)73(134)135)151-78-31(90-19(6)103)56(37(110)26(13-97)140-78)146-83-49(122)43(116)60(66(156-83)72(132)133)150-76-29(88-17(4)101)54(35(108)24(11-95)138-76)144-81-47(120)41(114)58(64(154-81)70(128)129)148-74-27(86-15(2)99)52(33(106)22(9-93)136-74)142-79-45(118)38(111)39(112)62(152-79)68(124)125/h7,20-67,74-84,92-97,104-123H,8-13H2,1-6H3,(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/t20-,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+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+/m0/s1
InChIKey
DRBGQOJLPOCFMV-CVTJHGCNSA-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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