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CAS 137739-90-3 O-6-Deoxy-beta-L-galactopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-D-glucose molecular structure lightbox
CAS RN: 137739-90-3

O-6-Deoxy-beta-L-galactopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-D-glucose

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Batchno.20250604 1mg In stock Inquiry
  • Product code: starshine_CAS137739-90-3
  • Purity/Analytical Methods: >99.0%
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137739-90-3 / N-[(2R,3R,4R,5R)-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

Standard CAS: 137739-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137739-90-3
Multi CAS
No
Molecular Formula
C20H35NO15
Molecular Weight
529.500000
Exact Mass
529.200669
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-/m0/s1
InChIKey
SJHVKKOMMHUSLU-KRSRQHJXSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
10
Molar refractivity
112.63
TPSA
265.16

LogP / Solubility

WLOGP
-6.56
MLOGP
-5.73
XLogP3
-6.1
Consensus LogP
-6.13
Log S (ESOL)
1.74
Class (ESOL)
Highly soluble
Log S (Ali)
0.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.02
Class (SILICOS-IT)
Highly 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)
-10.61

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
10

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