Fmoc-thr(galnac(ac)3-alpha-D)-oh

C₃₃H₃₈N₂O₁₃CAS 116783-35-8670.67 g/mol

Open in Covalent MOL file

Acetal Amide Carbamate Carboxylic acid Ester Ether

Properties

Molecular formula: C₃₃H₃₈N₂O₁₃
Molar mass: 670.67 g/mol
Exact mass: 670.2374 Da
logP: 2.04Crippen estimate
Polar surface area: 202.1 Å²
H-bond donors / acceptors: 3 / 12
Rotatable bonds: 12
Stereocentres: R, S, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number

116783-35-8

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C

InChIKey

OXLCJWGAUPPZQJ-ZNHCDWFHSA-N

InChI

InChI=1S/C33H38N2O13/c1-16(27(31(40)41)35-33(42)44-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)45-32-28(34-17(2)36)30(47-20(5)39)29(46-19(4)38)26(48-32)15-43-18(3)37/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,36)(H,35,42)(H,40,41)/t16-,26-,27+,28-,29+,30-,32+/m1/s1

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Work with Fmoc-thr(galnac(ac)3-alpha-D)-oh

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

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

Elsewhere

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