Glycoside
...
GD002761

Name:
None

Formula:
C40H35O13N4Br

Smiles:
CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=C3C(=O)Nc4ncc(C#CCNC(=O)OCc5ccccc5)cc43)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.O=C(NCC#Cc1cnc2c(c1)C(=C1C(=O)Nc3ccc(Br)cc31)C(=O)N2)OCc1ccccc1

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

Other Identifiers

Properties
HBA: 17 RingCount: 6
HBD: 2 FractionCSP3: 0.3
AlogP: 3.41 Num_rotatable_bonds: 9
MolWt: 859.64 Num_heavy_atoms: 58
TPSA: 215.06 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
AD02597
Formula: C26H17O4N4Br

Smiles:
O=C(NCC#Cc1cnc2c(c1)C(=C1C(=O)Nc3ccc(Br)cc31)C(=O)N2)OCc1ccccc1
HBA: 8 RingCount: 5
HBD: 3 FractionCSP3: 0.08
AlogP: 3.94 Num_rotatable_bonds: 3
MolWt: 529.35 Num_heavy_atoms: 35
TPSA: 109.42 NumAromaticRings: 3

Sugarmoiety
SD00012

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