Glycoside
...
GD016038

Name:
None

Formula:
C26H28O9F3SI

Smiles:
C=CCO[C@H]1[C@H](OC(=O)C(C)C)[C@@H](Oc2ccc(I)cc2)O[C@@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H]1O

Aglycone:
CC(C)C(=O)O.COS(=O)(=O)c1cccc(C(F)(F)F)c1.Oc1ccc(I)cc1

Sugarmoiety:
C=CCOC1C(O)C(O)OC(O)C1O

Other Identifiers

Properties
HBA: 9 RingCount: 3
HBD: 1 FractionCSP3: 0.42
AlogP: 4.32 Num_rotatable_bonds: 11
MolWt: 700.47 Num_heavy_atoms: 40
TPSA: 117.59 NumAromaticRings: 2

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD01382
Formula: C6H5OI

Smiles:
Oc1ccc(I)cc1
HBA: 1 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 2.0 Num_rotatable_bonds: 0
MolWt: 220.01 Num_heavy_atoms: 8
TPSA: 20.23 NumAromaticRings: 1
AD02458
Formula: C8H7O3F3S

Smiles:
COS(=O)(=O)c1cccc(C(F)(F)F)c1
HBA: 3 RingCount: 1
HBD: 0 FractionCSP3: 0.25
AlogP: 2.04 Num_rotatable_bonds: 2
MolWt: 240.2 Num_heavy_atoms: 15
TPSA: 43.37 NumAromaticRings: 1

Sugarmoiety
SD00592

C=CCOC1C(O)C(O)OC(O)C1O