Glycoside
...
GD020577

Name:
None

Formula:
C28H26O10N2S2

Smiles:
CC(=O)OC[C@@H]1O[C@H](n2c(-c3cccs3)cc(-c3cccs3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.N#Cc1c(-c2cccs2)cc(-c2cccs2)[nH]c1=O

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 12 RingCount: 4
HBD: 0 FractionCSP3: 0.36
AlogP: 3.43 Num_rotatable_bonds: 8
MolWt: 614.65 Num_heavy_atoms: 42
TPSA: 160.22 NumAromaticRings: 3

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD06955
Formula: C14H8ON2S2

Smiles:
N#Cc1c(-c2cccs2)cc(-c2cccs2)[nH]c1=O
HBA: 3 RingCount: 3
HBD: 1 FractionCSP3: 0.0
AlogP: 3.7 Num_rotatable_bonds: 2
MolWt: 284.37 Num_heavy_atoms: 19
TPSA: 56.65 NumAromaticRings: 3

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O