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CAS 116501-53-2 a-D-Mannopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylMethyl)-1-thio- molecular structure lightbox
CAS RN: 116501-53-2

a-D-Mannopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylMethyl)-1-thio-

  • Product code: SSC-016499
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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
  • 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 116501-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

116501-53-2 / (2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane

Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio- | C40H40O5S | Phenyl 2,3,4,6-tetra-O-benzyl-b-D-thioglucopyranoside

Standard CAS: 116501-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116501-53-2
Multi CAS
Yes
Molecular Formula
C40H40O5S
Molecular Weight
632.800000
Exact Mass
632.259646
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2/t36-,37-,38+,39+,40-/m1/s1
InChIKey
IKCMSYGNAFDJNX-WUXZAEFSSA-N
Synonyms
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio- C40H40O5S Phenyl 2,3,4,6-tetra-O-benzyl-b-D-thioglucopyranoside Phenyl 2,3,4,6-tetra-O-benzyl-b-D-thiogalactopyranoside a-d-mannopyranoside,phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
30
Fraction Csp3
0.25
Rotatable bonds
15
H-bond acceptors
6
Molar refractivity
182.11
TPSA
46.15

LogP / Solubility

WLOGP
8.48
MLOGP
7.51
XLogP3
7.9
Consensus LogP
7.96
Log S (ESOL)
-8.6
Class (ESOL)
Insoluble
Log S (Ali)
-10.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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