Glycoside
...
GD034737

Name:
None

Formula:
C79H87O27N9Cl2

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(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCC(OCc3ccccc3)C(=O)OC)[C@H](O)[C@H](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.COC(=O)C(CNC1(C)CC(O)OC(C)C1O)OCc1ccccc1

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

Other Identifiers

Properties
HBA: 36 RingCount: 13
HBD: 20 FractionCSP3: 0.42
AlogP: 1.5 Num_rotatable_bonds: 20
MolWt: 1641.49 Num_heavy_atoms: 115
TPSA: 552.03 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
AD22049
Formula: C18H27O6N

Smiles:
COC(=O)C(CNC1(C)CC(O)OC(C)C1O)OCc1ccccc1
HBA: 7 RingCount: 2
HBD: 3 FractionCSP3: 0.61
AlogP: 0.58 Num_rotatable_bonds: 7
MolWt: 353.42 Num_heavy_atoms: 25
TPSA: 97.25 NumAromaticRings: 1

Sugarmoiety
SD00003

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