chempirical

D-Glycero-D-galacto-non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-4-azido-3,4,5-trideoxy-, methyl ester, 7,8,9-triacetate

C18H24N4O10CAS 130525-58-5456.41 g/mol

Open in Covalent MOL file
OONN+N−NHOOOOOOOO
AlkeneAzideEsterEther

Properties

Molecular formula
C18H24N4O10
Molar mass
456.41 g/mol
Exact mass
456.1492 Da
logP
0.89Crippen estimate
Polar surface area
195.8 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
9
Stereocentres
S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
130525-58-5
SMILES
COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](N=C(C)O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIKey
ANKWFOHGBMGGAL-IIHMKKKESA-N
InChI
InChI=1S/C18H24N4O10/c1-8(23)20-15-12(21-22-19)6-13(18(27)28-5)32-17(15)16(31-11(4)26)14(30-10(3)25)7-29-9(2)24/h6,12,14-17H,7H2,1-5H3,(H,20,23)/t12-,14+,15+,16+,17+/m0/s1

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Work with D-Glycero-D-galacto-non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-4-azido-3,4,5-trideoxy-, methyl ester, 7,8,9-triacetate

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

2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl azide6205-69-262 % similar 2-Acetamido-1,3,4,6-tetrakis-(O-acetyl)-2-deoxy-D-galactospyranose3006-60-851 % similar N-Acetyl-β-D-glucosamine tetraacetate7772-79-451 % similar 1,3,4,6-Tetra-O-acetyl-2-acetamido-2-deoxy-α-D-glucopyranose7784-54-551 % similar 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-glucopyranosyl chloride3068-34-649 % similar 2,3,4,5,6-Penta-O-acetyl-D-glucose3891-59-638 % similar D-Gluconic acid δ-lactone 2,3,4,6-tetraacetate61259-48-137 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-534 % similar

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

Elsewhere

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