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CAS 201789-32-4 D-Glucopyranuronic acid, methyl ester, tetrabenzoate molecular structure lightbox
CAS RN: 201789-32-4

D-Glucopyranuronic acid, methyl ester, tetrabenzoate

  • Product code: SSC-095102
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 201789-32-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

201789-32-4 / methyl (2S,3S,4S,5R)-3,4,5,6-tetrabenzoyloxyoxane-2-carboxylate

Standard CAS: 201789-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201789-32-4
Multi CAS
No
Molecular Formula
C35H28O11
Molecular Weight
624.600000
Exact Mass
624.163162
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H28O11/c1-41-34(40)28-26(42-30(36)22-14-6-2-7-15-22)27(43-31(37)23-16-8-3-9-17-23)29(44-32(38)24-18-10-4-11-19-24)35(45-28)46-33(39)25-20-12-5-13-21-25/h2-21,26-29,35H,1H3/t26-,27-,28-,29+,35?/m0/s1
InChIKey
YCSADDLHGRKXCS-NPWNUQMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
159.47
TPSA
140.73

LogP / Solubility

WLOGP
4.42
MLOGP
3.94
XLogP3
6.4
Consensus LogP
4.92
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39

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
7.5

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