Glycoside
...
GD006712

Name:
None

Formula:
C69H75O23N9Cl2

Smiles:
CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC#N)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)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)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

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

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

Other Identifiers

Properties
HBA: 32 RingCount: 12
HBD: 18 FractionCSP3: 0.43
AlogP: 1.23 Num_rotatable_bonds: 12
MolWt: 1445.28 Num_heavy_atoms: 101
TPSA: 500.19 NumAromaticRings: 5

Unique Aglycone
AD00183
Formula: C7H15O3N

Smiles:
CC1OC(O)CC(C)(N)C1O
HBA: 4 RingCount: 1
HBD: 4 FractionCSP3: 1.0
AlogP: -0.81 Num_rotatable_bonds: 0
MolWt: 161.2 Num_heavy_atoms: 11
TPSA: 75.71 NumAromaticRings: 0
AD05523
Formula: C56H52O16N8Cl2

Smiles:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC#N)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 24 RingCount: 10
HBD: 13 FractionCSP3: 0.3
AlogP: 3.52 Num_rotatable_bonds: 7
MolWt: 1139.96 Num_heavy_atoms: 80
TPSA: 376.56 NumAromaticRings: 5

Sugarmoiety
SD00003

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