Glycoside
...
GD024964

Name:
None

Formula:
C84H96O26N10Cl2

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)(NCC=Cc3ccccc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(NCC=Cc2ccccc2)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: 0.44
AlogP: 2.69 Num_rotatable_bonds: 19
MolWt: 1708.62 Num_heavy_atoms: 120
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
AD16604
Formula: C16H23O3N

Smiles:
CC1OC(O)CC(C)(NCC=Cc2ccccc2)C1O
HBA: 4 RingCount: 2
HBD: 3 FractionCSP3: 0.5
AlogP: 1.54 Num_rotatable_bonds: 4
MolWt: 277.36 Num_heavy_atoms: 20
TPSA: 61.72 NumAromaticRings: 1

Sugarmoiety
SD00003

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