Glycoside
...
GD028407

Name:
None

Formula:
C44H57O62N2S14

Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])cccc12

Aglycone:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO)cccc12.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(OC4OOC(O)OC4O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 64 RingCount: 6
HBD: 1 FractionCSP3: 0.77
AlogP: -11.89 Num_rotatable_bonds: 49
MolWt: 2054.83 Num_heavy_atoms: 122
TPSA: 986.84 NumAromaticRings: 2

Unique Aglycone
AD00426
Formula: HO4S

Smiles:
O=S(=O)([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -1.0 Num_rotatable_bonds: 0
MolWt: 97.07 Num_heavy_atoms: 5
TPSA: 77.43 NumAromaticRings: 0
AD00581
Formula: CH3O4S

Smiles:
COS(=O)(=O)[O-]
HBA: 4 RingCount: 0
HBD: 0 FractionCSP3: 1.0
AlogP: -0.91 Num_rotatable_bonds: 1
MolWt: 111.1 Num_heavy_atoms: 6
TPSA: 66.43 NumAromaticRings: 0
AD18088
Formula: C20H30O3N2S

Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO)cccc12
HBA: 5 RingCount: 2
HBD: 2 FractionCSP3: 0.5
AlogP: 3.52 Num_rotatable_bonds: 11
MolWt: 378.54 Num_heavy_atoms: 26
TPSA: 69.64 NumAromaticRings: 2

Sugarmoiety
SD00493

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(OC4OOC(O)OC4O)C3O)C2O)C(O)C(O)C1O