Glycoside
...
GD002216

Name:
None

Formula:
C44H52O60N3S13

Smiles:
O=S(=O)([O-])OC[C@@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@H]3OCCCCCCCCn3cc(-c4cccc5ccccc45)nn3)O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]

Aglycone:
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.OCCCCCCCCn1cc(-c2cccc3ccccc23)nn1

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: 63 RingCount: 7
HBD: 0 FractionCSP3: 0.73
AlogP: -10.97 Num_rotatable_bonds: 47
MolWt: 1999.73 Num_heavy_atoms: 120
TPSA: 968.14 NumAromaticRings: 3

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
AD02141
Formula: C20H25ON3

Smiles:
OCCCCCCCCn1cc(-c2cccc3ccccc23)nn1
HBA: 4 RingCount: 3
HBD: 1 FractionCSP3: 0.4
AlogP: 4.43 Num_rotatable_bonds: 9
MolWt: 323.44 Num_heavy_atoms: 24
TPSA: 50.94 NumAromaticRings: 3

Sugarmoiety
SD00493

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