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CAS 131836-11-8 (2S)-3-[(E)-2-Hydroxyethylidene]-2β-(β-D-glucopyranosyloxy)-2,3-dihydro-5-(methoxycarbonyl)-4H-pyran-4α-acetic acid molecular structure lightbox
CAS RN: 131836-11-8

(2S)-3-[(E)-2-Hydroxyethylidene]-2β-(β-D-glucopyranosyloxy)-2,3-dihydro-5-(methoxycarbonyl)-4H-pyran-4α-acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS131836-11-8
  • Purity/Analytical Methods: >99.0%
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131836-11-8 / 2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid

Standard CAS: 131836-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131836-11-8
Multi CAS
No
Molecular Formula
C17H24O12
Molecular Weight
420.400000
Exact Mass
420.126776
SMILES
COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C17H24O12/c1-26-15(25)9-6-27-16(7(2-3-18)8(9)4-11(20)21)29-17-14(24)13(23)12(22)10(5-19)28-17/h2,6,8,10,12-14,16-19,22-24H,3-5H2,1H3,(H,20,21)/b7-2+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
InChIKey
GXXBBPZLNJMTDC-KPZJISDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.65
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
6
Molar refractivity
90.74
TPSA
192.44

LogP / Solubility

WLOGP
-2.77
MLOGP
-2.41
XLogP3
-3.3
Consensus LogP
-2.83
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-7.25

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
6

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