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CAS 1393898-89-9 4-Methoxyphenyl 2-O-Benzoyl-3,6-di-O-benzyl-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1393898-89-9

4-Methoxyphenyl 2-O-Benzoyl-3,6-di-O-benzyl-β-D-glucopyranoside

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 1mg Out of stock 30 business days Inquiry
  • Product code: ICTM2434
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1393898-89-9 / [5-hydroxy-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

Standard CAS: 1393898-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393898-89-9
Multi CAS
No
Molecular Formula
C34H34O8
Molecular Weight
570.600000
Exact Mass
570.225368
SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C34H34O8/c1-37-27-17-19-28(20-18-27)40-34-32(42-33(36)26-15-9-4-10-16-26)31(39-22-25-13-7-3-8-14-25)30(35)29(41-34)23-38-21-24-11-5-2-6-12-24/h2-20,29-32,34-35H,21-23H2,1H3
InChIKey
BTAGGJNAQHYZAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
1
Molar refractivity
155.05
TPSA
92.68

LogP / Solubility

WLOGP
5.19
MLOGP
4.61
XLogP3
5.5
Consensus LogP
5.1
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7.5

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