Glycoside
...
GD032427

Name:
None

Formula:
C33H32O11N5Br

Smiles:
CC(=O)OC[C@@H]1O[C@H](n2cc(COc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(Br)cc3)nn2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.N#CC1=C(N)Oc2cc(OCC3=C[N]N=N3)ccc2C1c1ccc(Br)cc1

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

Other Identifiers

Properties
HBA: 16 RingCount: 5
HBD: 2 FractionCSP3: 0.36
AlogP: 3.09 Num_rotatable_bonds: 10
MolWt: 754.55 Num_heavy_atoms: 50
TPSA: 213.41 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
AD20801
Formula: C19H13O2N5Br

Smiles:
N#CC1=C(N)Oc2cc(OCC3=C[N]N=N3)ccc2C1c1ccc(Br)cc1
HBA: 7 RingCount: 4
HBD: 2 FractionCSP3: 0.11
AlogP: 3.87 Num_rotatable_bonds: 4
MolWt: 423.25 Num_heavy_atoms: 27
TPSA: 107.09 NumAromaticRings: 2

Sugarmoiety
SD00012

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