Glycoside
...
GD029624

Name:
None

Formula:
C74H78O24N9Cl2Br

Smiles:
CC(C)C[C@H](N)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(Br)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC(C)CC(N)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.CC1OC(O)CC(C)(NCc2ccc(Br)cc2)C1O

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 33 RingCount: 13
HBD: 21 FractionCSP3: 0.39
AlogP: 2.44 Num_rotatable_bonds: 15
MolWt: 1604.27 Num_heavy_atoms: 108
TPSA: 530.49 NumAromaticRings: 6

Unique Aglycone
AD02788
Formula: C54H50O17N8Cl2

Smiles:
CC(C)CC(N)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 25 RingCount: 10
HBD: 17 FractionCSP3: 0.27
AlogP: 2.13 Num_rotatable_bonds: 7
MolWt: 1129.92 Num_heavy_atoms: 79
TPSA: 420.85 NumAromaticRings: 5
AD12451
Formula: C14H20O3NBr

Smiles:
CC1OC(O)CC(C)(NCc2ccc(Br)cc2)C1O
HBA: 4 RingCount: 2
HBD: 3 FractionCSP3: 0.57
AlogP: 1.79 Num_rotatable_bonds: 3
MolWt: 330.22 Num_heavy_atoms: 19
TPSA: 61.72 NumAromaticRings: 1

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O