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

C33H38N2O13CAS 116783-35-8670.67 g/mol

Open in Covalent MOL file
OHONHOOOOOOOOOOHNO
AcetalAmideCarbamateCarboxylic acidEsterEther

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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