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CAS 123134-21-4 b-D-Glucopyranoside,(1S)-2-(acetyloxy)-1-[[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl(9CI) molecular structure lightbox
CAS RN: 123134-21-4

b-D-Glucopyranoside,(1S)-2-(acetyloxy)-1-[[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl(9CI)

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260113 10mg In stock Shanghai Inquiry
Batchno.20250806 1mg Out of stock Inquiry
Batchno.20251030 25mg Out of stock Inquiry
Batchno.20250510 5mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250608 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS123134-21-4
  • Purity/Analytical Methods: >99.0%
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123134-21-4 / [(2S)-3-acetyloxy-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 123134-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123134-21-4
Multi CAS
No
Molecular Formula
C20H26O12
Molecular Weight
458.400000
Exact Mass
458.142426
SMILES
CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC(=C(C=C1)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
InChI
InChI=1S/C20H26O12/c1-10(22)29-8-12(31-20-19(28)18(27)17(26)15(7-21)32-20)9-30-16(25)5-3-11-2-4-13(23)14(24)6-11/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20-/m0/s1
InChIKey
BTRIXFBTQFTXAB-SIGDFUGISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
6
Molar refractivity
105.04
TPSA
192.44

LogP / Solubility

WLOGP
-1.6
MLOGP
-1.37
XLogP3
-0.8
Consensus LogP
-1.26
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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