CAS RN: 1071226-27-1
Neuraminic acid,N-acetyl-2-S-(4-methylphenyl)-2-thio-,menthyl ester, 4,7,8,9-tetraacetate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1071226-27-1
- Purity/Analytical Methods: >99.0%
1071226-27-1 / methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
METHYL (P-TOLYL 5-ACETAMIDO-4,7,8,9-TETRA-O-ACETYL-3,5-DIDEOXY-2-THIO-D-GLYCERO-D-GALACTO-2-NONULOPYRANOSYL)ONATE | MFCD33405223 | D96155
Basic Information
CAS
1071226-27-1
Multi CAS
Yes
Molecular Formula
C27H35NO12S
Molecular Weight
597.600000
Exact Mass
597.187997
SMILES
CC1=CC=C(C=C1)SC2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC
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-ZLBPVFNBSA-N
Synonyms
METHYL (P-TOLYL 5-ACETAMIDO-4,7,8,9-TETRA-O-ACETYL-3,5-DIDEOXY-2-THIO-D-GLYCERO-D-GALACTO-2-NONULOPYRANOSYL)ONATE
MFCD33405223
D96155
(1S,2R)-1-((2R,3R,4S)-3-Acetamido-4-acetoxy-6-(methoxycarbonyl)-6-(p-tolylthio)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate
Methyl 5-acetamido-4,7,8,9-tetra-O-acetyl-3,5-dideoxy-2-thio-2-S-p-tolyl-D-glycero-D-galacto-2-nonulopyranosylonate
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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“4′-([2,2′:6′,2″”-terpyridin]-4′-yl)-[1,1′-biphenyl]-4-amine”
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- Product Code: starshine_CAS1071227-10-5
- Purity/Analytical method: >99.0%
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