Glycoside
...
GD014331

Name:
None

Formula:
C59H95O18N4Cl

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C(C)C)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@H](O)[C@]1(C)O

Aglycone:
CC(C)n1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O)c(Cl)cc21.CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O

Sugarmoiety:
COC1(C)CC(O)OC(C)C1O

Other Identifiers

Properties
HBA: 22 RingCount: 5
HBD: 6 FractionCSP3: 0.79
AlogP: 5.23 Num_rotatable_bonds: 20
MolWt: 1171.86 Num_heavy_atoms: 81
TPSA: 275.94 NumAromaticRings: 2

Unique Aglycone
AD00728
Formula: C30H58O9N2

Smiles:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
HBA: 11 RingCount: 2
HBD: 5 FractionCSP3: 0.97
AlogP: 0.98 Num_rotatable_bonds: 4
MolWt: 590.8 Num_heavy_atoms: 41
TPSA: 152.39 NumAromaticRings: 0
AD10548
Formula: C21H25O7N2Cl

Smiles:
CC(C)n1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O)c(Cl)cc21
HBA: 9 RingCount: 2
HBD: 3 FractionCSP3: 0.45
AlogP: 2.85 Num_rotatable_bonds: 12
MolWt: 440.88 Num_heavy_atoms: 30
TPSA: 127.09 NumAromaticRings: 2

Sugarmoiety
SD00005

COC1(C)CC(O)OC(C)C1O