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CAS 150607-94-6 Methyl 1,2,3,4-Tetra-O-isobutyryl-b-D-glucopyranuronate molecular structure lightbox
CAS RN: 150607-94-6

Methyl 1,2,3,4-Tetra-O-isobutyryl-b-D-glucopyranuronate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250303 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS150607-94-6
  • Purity/Analytical Methods: >99.0%
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150607-94-6 / methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-methylpropanoyloxy)oxane-2-carboxylate

Standard CAS: 150607-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150607-94-6
Multi CAS
No
Molecular Formula
C23H36O11
Molecular Weight
488.500000
Exact Mass
488.225762
SMILES
CC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)C(=O)OC)OC(=O)C(C)C
InChI
InChI=1S/C23H36O11/c1-10(2)18(24)30-14-15(31-19(25)11(3)4)17(32-20(26)12(5)6)23(34-21(27)13(7)8)33-16(14)22(28)29-9/h10-17,23H,1-9H3/t14-,15-,16-,17+,23-/m0/s1
InChIKey
RFMOIPHVGPMCMF-RLAOKGOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.78
Rotatable bonds
9
H-bond acceptors
11
Molar refractivity
115.76
TPSA
140.73

LogP / Solubility

WLOGP
1.79
MLOGP
1.61
XLogP3
3.9
Consensus LogP
2.43
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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