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CAS 358681-51-3 β-Neuraminic acid,N-acetyl-2-S-(4-methylphenyl)-2-thio-,menthyl ester, 4,7,8,9-tetraacetate molecular structure lightbox
CAS RN: 358681-51-3

β-Neuraminic acid,N-acetyl-2-S-(4-methylphenyl)-2-thio-,menthyl ester, 4,7,8,9-tetraacetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 50mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS358681-51-3
  • Purity/Analytical Methods: >99.0%
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358681-51-3 / methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Standard CAS: 358681-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
358681-51-3
Multi CAS
No
Molecular Formula
C27H35NO12S
Molecular Weight
597.600000
Exact Mass
597.187997
InChI
InChI=1S/C27H35NO12S/c1-14-8-10-20(11-9-14)41-27(26(34)35-7)12-21(37-17(4)31)23(28-15(2)29)25(40-27)24(39-19(6)33)22(38-18(5)32)13-36-16(3)30/h8-11,21-25H,12-13H2,1-7H3,(H,28,29)/t21-,22+,23+,24+,25+,27+/m0/s1
InChIKey
WLSBSWPJPZISSF-XDRRYPFFSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
1
Molar refractivity
142.17
TPSA
169.83

LogP / Solubility

WLOGP
1.61
MLOGP
1.46
XLogP3
2.9
Consensus LogP
1.99
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.22

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
7

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