Glycoside
...
GD157831

Name:
bacopaside iii

Formula:
C41H66O16S

Smiles:
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OS(=O)(=O)O)C(C)(C)C5CCC24C)C3C1(C)O

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

Sugarmoiety:
OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 8
HBD: 7 FractionCSP3: 0.95
AlogP: 1.83 Num_rotatable_bonds: 8
MolWt: 847.03 Num_heavy_atoms: 58
TPSA: 240.36 NumAromaticRings: 0

Unique Aglycone
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 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
SD00095

OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O