Glycoside
...
GD003227

Name:
None

Formula:
C82H93O26N10Cl2Br

Smiles:
CN[C@H](CC(C)C)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[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)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)(NCc3cccc(Br)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(NCc2cccc(Br)c2)C1O.CNC(CC(C)C)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 36 RingCount: 14
HBD: 22 FractionCSP3: 0.45
AlogP: 2.94 Num_rotatable_bonds: 18
MolWt: 1761.48 Num_heavy_atoms: 119
TPSA: 560.98 NumAromaticRings: 6

Unique Aglycone
AD02626
Formula: C62H65O19N9Cl2

Smiles:
CNC(CC(C)C)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 28 RingCount: 11
HBD: 18 FractionCSP3: 0.37
AlogP: 2.63 Num_rotatable_bonds: 10
MolWt: 1287.13 Num_heavy_atoms: 90
TPSA: 451.34 NumAromaticRings: 5
AD02944
Formula: C14H20O3NBr

Smiles:
CC1OC(O)CC(C)(NCc2cccc(Br)c2)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