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CAS 1820570-59-9 4-Methoxyphenyl 2,6-Bis-O-(4-methylbenzoyl)-β-D-galactopyranoside molecular structure lightbox
CAS RN: 1820570-59-9

4-Methoxyphenyl 2,6-Bis-O-(4-methylbenzoyl)-β-D-galactopyranoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 250mg In stock Shanghai Inquiry
  • Product code: ICTM1597
  • Purity/Analytical Methods: >98.0%(HPLC)
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1820570-59-9 / [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(4-methoxyphenoxy)-5-(4-methylbenzoyl)oxyoxan-2-yl]methyl 4-methylbenzoate

Standard CAS: 1820570-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820570-59-9
Multi CAS
No
Molecular Formula
C29H30O9
Molecular Weight
522.500000
Exact Mass
522.188983
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)C)O)O
InChI
InChI=1S/C29H30O9/c1-17-4-8-19(9-5-17)27(32)35-16-23-24(30)25(31)26(38-28(33)20-10-6-18(2)7-11-20)29(37-23)36-22-14-12-21(34-3)13-15-22/h4-15,23-26,29-31H,16H2,1-3H3/t23-,24+,25+,26-,29-/m1/s1
InChIKey
KGTSZMZIXWBXKC-MXCNSHPNSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
136.14
TPSA
120.75

LogP / Solubility

WLOGP
3.22
MLOGP
2.87
XLogP3
4.4
Consensus LogP
3.5
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
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)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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