Glycoside
...
GD025880

Name:
None

Formula:
C53H87O19N21S2

Smiles:
NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@H]3O)O[C@H]2CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn2cnc3c(O)nc(N)nc32)C(=O)Cn2cnc3c(O)nc(N)nc32)[C@H](N)[C@H](O)[C@H]1O

Aglycone:
CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1cnc2c(O)nc(N)nc21)C(=O)Cn1cnc2c(O)nc(N)nc21.NC1CC(N)C(O)C(O)C1O

Sugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O

Other Identifiers

Properties
HBA: 40 RingCount: 8
HBD: 28 FractionCSP3: 0.72
AlogP: -10.23 Num_rotatable_bonds: 33
MolWt: 1386.54 Num_heavy_atoms: 95
TPSA: 654.49 NumAromaticRings: 4

Unique Aglycone
AD00009
Formula: C6H14O3N2

Smiles:
NC1CC(N)C(O)C(O)C1O
HBA: 5 RingCount: 1
HBD: 7 FractionCSP3: 1.0
AlogP: -2.87 Num_rotatable_bonds: 0
MolWt: 162.19 Num_heavy_atoms: 11
TPSA: 112.73 NumAromaticRings: 0
AD17109
Formula: C31H45O7N15S2

Smiles:
CSCCCCCCSCC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1cnc2c(O)nc(N)nc21)C(=O)Cn1cnc2c(O)nc(N)nc21
HBA: 22 RingCount: 4
HBD: 10 FractionCSP3: 0.52
AlogP: -1.73 Num_rotatable_bonds: 23
MolWt: 803.93 Num_heavy_atoms: 55
TPSA: 321.61 NumAromaticRings: 4

Sugarmoiety
SD00021

NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O