Glycoside
...
GD032713

Name:
None

Formula:
C35H37O13N5S2

Smiles:
CC(=O)OC[C@@H]1O[C@H](SC(Nc2ccccc2)=C(C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C#N)=C(S)Nc3ccccc3)cc2)c1C

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

Other Identifiers

Properties
HBA: 18 RingCount: 4
HBD: 3 FractionCSP3: 0.34
AlogP: 3.69 Num_rotatable_bonds: 14
MolWt: 799.84 Num_heavy_atoms: 55
TPSA: 251.55 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
AD20939
Formula: C21H19O4N5S2

Smiles:
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C(C#N)=C(S)Nc3ccccc3)cc2)c1C
HBA: 9 RingCount: 3
HBD: 3 FractionCSP3: 0.1
AlogP: 3.81 Num_rotatable_bonds: 7
MolWt: 469.55 Num_heavy_atoms: 32
TPSA: 137.12 NumAromaticRings: 3

Sugarmoiety
SD00012

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