Glycoside
...
GD003412

Name:
None

Formula:
C88H99O25N11Cl2

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)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(cc3)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)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 36 RingCount: 15
HBD: 23 FractionCSP3: 0.42
AlogP: 3.24 Num_rotatable_bonds: 18
MolWt: 1757.7 Num_heavy_atoms: 124
TPSA: 566.77 NumAromaticRings: 7

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
AD03106
Formula: C75H76O18N10Cl2

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)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 28 RingCount: 13
HBD: 18 FractionCSP3: 0.32
AlogP: 5.53 Num_rotatable_bonds: 13
MolWt: 1452.37 Num_heavy_atoms: 103
TPSA: 443.14 NumAromaticRings: 7

Sugarmoiety
SD00003

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