Glycoside
...
GD023031

Name:
PTILOSAPONOSIDE A

Formula:
C27H42O14S2

Smiles:
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5O)[C@H](OS(=O)(=O)[O-])CC[C@@]4(CO)[C@H]3CC[C@@]12C

Aglycone:
C=CC1CCC2C3CCC4C(O)C(OS(=O)(=O)[O-])CCC4(CO)C3CCC12C.O=S(=O)([O-])O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 14 RingCount: 5
HBD: 4 FractionCSP3: 0.93
AlogP: -0.07 Num_rotatable_bonds: 9
MolWt: 654.75 Num_heavy_atoms: 43
TPSA: 232.24 NumAromaticRings: 0

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
AD15538
Formula: C21H33O6S

Smiles:
C=CC1CCC2C3CCC4C(O)C(OS(=O)(=O)[O-])CCC4(CO)C3CCC12C
HBA: 6 RingCount: 4
HBD: 2 FractionCSP3: 0.9
AlogP: 2.62 Num_rotatable_bonds: 4
MolWt: 413.56 Num_heavy_atoms: 28
TPSA: 106.89 NumAromaticRings: 0

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O