X-Gluc

C₂₀H₂₆BrClN₂O₇CAS 114162-64-0521.79 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₂₀H₂₆BrClN₂O₇
Molar mass: 521.79 g/mol
Exact mass: 520.0612 Da
logP: 2.13Crippen estimate
Polar surface area: 158.3 Å²
H-bond donors / acceptors: 6 / 7
Rotatable bonds: 3
Stereocentres: S, S, R, S, Sin SMILES atom order

Identifiers

CAS number

114162-64-0

SMILES

NC1CCCCC1.O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O

InChIKey

JXCKZXHCJOVIAV-CYRSAHDMSA-N

InChI

InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1

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Names and synonyms

1 names

β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)

Work with X-Gluc

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-965 % similar X-Alpha-Gal107021-38-558 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-258 % similar 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-458 % similar X-Gal7240-90-658 % similar 5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-150 % similar 5-Bromo-4-chloro-3-indolyl acetate3252-36-643 % similar 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-0

Elsewhere

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