Glycoside
...
GD013542

Name:
None

Formula:
C82H91O30N9Cl2

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)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NC(=O)OCc3cc(C)c(OC(=O)COCCO)c(C)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
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(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)COCCO

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

Other Identifiers

Properties
HBA: 39 RingCount: 13
HBD: 21 FractionCSP3: 0.42
AlogP: 1.61 Num_rotatable_bonds: 21
MolWt: 1729.55 Num_heavy_atoms: 121
TPSA: 598.56 NumAromaticRings: 6

Unique Aglycone
AD00637
Formula: C55H52O17N8Cl2

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(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 25 RingCount: 10
HBD: 16 FractionCSP3: 0.28
AlogP: 2.4 Num_rotatable_bonds: 8
MolWt: 1143.94 Num_heavy_atoms: 80
TPSA: 406.86 NumAromaticRings: 5
AD10085
Formula: C21H31O9N

Smiles:
Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)COCCO
HBA: 10 RingCount: 2
HBD: 4 FractionCSP3: 0.62
AlogP: 0.69 Num_rotatable_bonds: 8
MolWt: 441.48 Num_heavy_atoms: 31
TPSA: 143.78 NumAromaticRings: 1

Sugarmoiety
SD00003

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