Glycoside
...
GD024429

Name:
CHELIFEROSIDE L1

Formula:
C27H40O13S2

Smiles:
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)C3=CC[C@]12C

Aglycone:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C.O=S(=O)([O-])O

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 13 RingCount: 5
HBD: 2 FractionCSP3: 0.89
AlogP: 1.31 Num_rotatable_bonds: 7
MolWt: 636.74 Num_heavy_atoms: 42
TPSA: 208.85 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
AD06875
Formula: C21H31O6S

Smiles:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C
HBA: 6 RingCount: 4
HBD: 1 FractionCSP3: 0.86
AlogP: 2.97 Num_rotatable_bonds: 3
MolWt: 411.54 Num_heavy_atoms: 28
TPSA: 103.73 NumAromaticRings: 0

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O