CC(=O)OCC1C(C(C(C(O1)OC2=NNC(=C2CC3=CC=C(C=C3)SC)C(F)(F)F)OC(=O)C)OC(=O)C)OC(=O)C
Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=NNC(=C2CC3=CC=C(C=C3)SC)C(F)(F)F)OC(=O)C)OC(=O)C)OC(=O)C

Molecular Processing

Molecular formula
C26H29F3N2O10S
Molecular weight
618.58
Exact mass
618.1495
XLogP
3.2
TPSA
152.34
H-bond donors
1
H-bond acceptors
12
Rotatable bonds
10
Heavy atoms
42
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
5
Undefined stereo
5
Formal charge
0
Heteroatoms
16
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
137.2

Supplementary Information

InChIKey: VGLCCKDTXOJZJZ-ILJOYBHNSA-N
Synonyme
4-[(4-methylthiophenyl)methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-5-tri-fluoromethyl-1H-pyrazoleSCHEMBL22516404-[(4-methylthiophenyl)methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-5-trifluoromethyl-1H-pyrazole4-[(4-metylthiophenyl)methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-5-tri-fluoromethyl-1H-pyrazole4-[(4-metylthiophenyl)methyl]-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-5-trifluoromethyl-1H-pyrazole
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