Glycoside
...
GD033031

Name:
BACOPASIDE II

Formula:
C47H76O21S

Smiles:
CC(C)=C[C@@H]1CO[C@@]23C[C@@]4(CO2)[C@H](CC[C@@H]2[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]24C)[C@H]3[C@]1(C)O

Aglycone:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O.COS(=O)(=O)O

Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 9
HBD: 10 FractionCSP3: 0.96
AlogP: -0.35 Num_rotatable_bonds: 12
MolWt: 1009.17 Num_heavy_atoms: 69
TPSA: 319.51 NumAromaticRings: 0

Unique Aglycone
AD00053
Formula: CH4O4S

Smiles:
COS(=O)(=O)O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: -0.56 Num_rotatable_bonds: 1
MolWt: 112.11 Num_heavy_atoms: 6
TPSA: 63.6 NumAromaticRings: 0
AD02018
Formula: C30H48O4

Smiles:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC24C)C3C1(C)O
HBA: 4 RingCount: 6
HBD: 2 FractionCSP3: 0.93
AlogP: 5.71 Num_rotatable_bonds: 1
MolWt: 472.71 Num_heavy_atoms: 34
TPSA: 58.92 NumAromaticRings: 0

Sugarmoiety
SD03090

OCC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C1O