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CAS 165522-16-7 2-CHLORO-4-NITROPHENYL-BETA-D-MALTOTRIOSIDE molecular structure lightbox
CAS RN: 165522-16-7

2-CHLORO-4-NITROPHENYL-BETA-D-MALTOTRIOSIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS165522-16-7
  • Purity/Analytical Methods: >99.0%
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165522-16-7 / (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 165522-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165522-16-7
Multi CAS
No
Molecular Formula
C24H34ClNO18
Molecular Weight
660.000000
Exact Mass
659.146441
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C24H34ClNO18/c25-8-3-7(26(37)38)1-2-9(8)39-22-18(35)15(32)20(11(5-28)41-22)44-24-19(36)16(33)21(12(6-29)42-24)43-23-17(34)14(31)13(30)10(4-27)40-23/h1-3,10-24,27-36H,4-6H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
KMYYNUOXSFGLNX-KKFBLJMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
10
Molar refractivity
137.77
TPSA
300.82

LogP / Solubility

WLOGP
-4.92
MLOGP
-4.28
XLogP3
-4.1
Consensus LogP
-4.43
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.06
Class (SILICOS-IT)
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)
-10.24

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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