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CAS 1435488-35-9 β-D-Glucopyranoside, 4-[[[(2E)-3-[4-(β-D-glucopyranosyloxy)phenyl]-1-oxo-2-propen-1-yl]oxy]methyl]phenyl molecular structure lightbox
CAS RN: 1435488-35-9

β-D-Glucopyranoside, 4-[[[(2E)-3-[4-(β-D-glucopyranosyloxy)phenyl]-1-oxo-2-propen-1-yl]oxy]methyl]phenyl

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 20mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1435488-35-9
  • Purity/Analytical Methods: >99.0%
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1435488-35-9 / [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Standard CAS: 1435488-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1435488-35-9
Multi CAS
No
Molecular Formula
C28H34O14
Molecular Weight
594.600000
Exact Mass
594.194856
SMILES
C1=CC(=CC=C1COC(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C28H34O14/c29-11-18-21(32)23(34)25(36)27(41-18)39-16-6-1-14(2-7-16)5-10-20(31)38-13-15-3-8-17(9-4-15)40-28-26(37)24(35)22(33)19(12-30)42-28/h1-10,18-19,21-30,32-37H,11-13H2/b10-5+/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
CYFVSRSBPGWWOF-YHUVOSSASA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
8
Molar refractivity
140.5
TPSA
225.06

LogP / Solubility

WLOGP
-2.2
MLOGP
-1.89
XLogP3
-0.6
Consensus LogP
-1.56
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-7.91

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
9.5

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