Glycoside
...
GD020991

Name:
None

Formula:
C85H88O27N10Cl2

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)NCC(=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)(NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)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)NCC(=O)O)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: 37 RingCount: 15
HBD: 21 FractionCSP3: 0.37
AlogP: 2.8 Num_rotatable_bonds: 18
MolWt: 1728.57 Num_heavy_atoms: 122
TPSA: 571.9 NumAromaticRings: 7

Unique Aglycone
AD14405
Formula: C22H25O5N

Smiles:
CC1OC(O)CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C1O
HBA: 6 RingCount: 4
HBD: 3 FractionCSP3: 0.41
AlogP: 2.77 Num_rotatable_bonds: 3
MolWt: 383.44 Num_heavy_atoms: 28
TPSA: 88.02 NumAromaticRings: 2
AD14406
Formula: C57H55O18N9Cl2

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)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 27 RingCount: 10
HBD: 17 FractionCSP3: 0.29
AlogP: 1.51 Num_rotatable_bonds: 10
MolWt: 1201.0 Num_heavy_atoms: 84
TPSA: 435.96 NumAromaticRings: 5

Sugarmoiety
SD00003

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