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CAS 118291-90-0 2-chloro-4-nitrophenylmaltotrioside molecular structure lightbox
CAS RN: 118291-90-0

2-chloro-4-nitrophenylmaltotrioside

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7 package records7 with current stock3 grade groups
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Batchno.20260207 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Hebei, Shandong Inquiry
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Batchno.20250110 1g In stock Shanghai, Wuhan Inquiry
Batchno.20260311 250mg In stock Shanghai Inquiry
Batchno.20260407 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS118291-90-0
  • Purity/Analytical Methods: >99.0%
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118291-90-0 / (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-(2-chloro-4-nitrophenyl)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Cnp-maltotrioside | Cnp-G3 | 2-Chloro-4-nitrophenylmaltotrioside

Standard CAS: 118291-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118291-90-0
Multi CAS
Yes
Molecular Formula
C24H34ClNO18
Molecular Weight
660.000000
Exact Mass
659.146441
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)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/C24H34ClNO18/c25-9-3-7(26(38)39)1-2-8(9)24(44-23-20(37)17(34)14(31)11(5-28)41-23)21(18(35)15(32)12(6-29)43-24)42-22-19(36)16(33)13(30)10(4-27)40-22/h1-3,10-23,27-37H,4-6H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
AQTOSAZILYIEIC-LTCRKWBUSA-N
Synonyms
Cnp-maltotrioside Cnp-G3 2-Chloro-4-nitrophenylmaltotrioside 2-Chloro-4-nitrophenyl-alpha-maltotrioside RefChem:86268

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
11
Molar refractivity
137.25
TPSA
311.82

LogP / Solubility

WLOGP
-5.48
MLOGP
-4.77
XLogP3
-4
Consensus LogP
-4.75
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very 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)
-10.64

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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