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CAS 118977-26-7 PER-O-ACETYL-ALPHA-THIOPHENYL-N-ACETYLNEURAMINIC METHYL ESTER molecular structure lightbox
CAS RN: 118977-26-7

PER-O-ACETYL-ALPHA-THIOPHENYL-N-ACETYLNEURAMINIC METHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260119 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-019198
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 118977-26-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

118977-26-7 / methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

PER-O-ACETYL-alpha-THIOPHENYL-N-ACETYLNEURAMINIC METHYL ESTER | MFCD01862643 | methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Standard CAS: 118977-26-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118977-26-7
Multi CAS
Yes
Molecular Formula
C26H33NO12S
Molecular Weight
583.600000
Exact Mass
583.172347
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)SC2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C26H33NO12S/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,40-19-10-8-7-9-11-19)39-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1
InChIKey
NPLKOUSSDBQHEN-UQJVNAJPSA-N
Synonyms
PER-O-ACETYL-alpha-THIOPHENYL-N-ACETYLNEURAMINIC METHYL ESTER MFCD01862643 methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate C26H33NO12S N-Acetyl-2-S-phenyl-2-thio-alpha-neuraminic Acid Methyl Ester 4,7,8,9-Tetraacetate

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
1
Molar refractivity
137.44
TPSA
169.83

LogP / Solubility

WLOGP
1.3
MLOGP
1.19
XLogP3
2.6
Consensus LogP
1.7
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

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)
-5.36

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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