CAS RN: 106402-05-5
Nonylβ-D-Maltopyranoside
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: LINN887311
106402-05-5 / (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Nonyl b-D-maltopyranoside | N-NONYL-BETA-D-MALTOSIDE | Nonyl 4-O-Alpha-D-Glucopyranosyl-Beta-D-Glucopyranoside
Basic Information
CAS
106402-05-5
Multi CAS
Yes
Molecular Formula
C21H40O11
Molecular Weight
468.500000
Exact Mass
468.257062
SMILES
CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C21H40O11/c1-2-3-4-5-6-7-8-9-29-20-18(28)16(26)19(13(11-23)31-20)32-21-17(27)15(25)14(24)12(10-22)30-21/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
InChIKey
KCCBGPCYGBPHBR-ZESVGKPKSA-N
Synonyms
Nonyl b-D-maltopyranoside
N-NONYL-BETA-D-MALTOSIDE
Nonyl 4-O-Alpha-D-Glucopyranosyl-Beta-D-Glucopyranoside
(2R,3R,4S,5S,6R)-2-(((2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-(nonyloxy)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
MFCD08062400
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
7
Molar refractivity
110.35
TPSA
178.53
LogP / Solubility
WLOGP
-1.62
MLOGP
-1.4
XLogP3
-0.2
Consensus LogP
-1.07
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-6.73
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
7.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
