Glycoside
...
GD024630

Name:
NOVAEGUINOSIDE B

Formula:
C36H56O16NS3

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

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

Sugarmoiety:
CC1C(O)C(O)OC(O)C1O

Other Identifiers

Properties
HBA: 17 RingCount: 5
HBD: 3 FractionCSP3: 0.86
AlogP: 2.05 Num_rotatable_bonds: 14
MolWt: 855.04 Num_heavy_atoms: 56
TPSA: 278.08 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
AD06129
Formula: C30H47O9NS2

Smiles:
CC(C=CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C)C(C)C(=O)NCCS(=O)(=O)[O-]
HBA: 10 RingCount: 4
HBD: 2 FractionCSP3: 0.83
AlogP: 3.51 Num_rotatable_bonds: 10
MolWt: 629.84 Num_heavy_atoms: 42
TPSA: 172.96 NumAromaticRings: 0

Sugarmoiety
SD02127

CC1C(O)C(O)OC(O)C1O