Glycoside
...
GD014187

Name:
None

Formula:
C61H96O18N5Cl

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)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]2OC(=O)O[C@]12C

Aglycone:
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)C2OC(=O)OC12C.O=C(O)c1cn(C2CC2)c2cc(Cl)c(NCCOCCOCCNCCO)cc2c1=O

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

Other Identifiers

Properties
HBA: 23 RingCount: 7
HBD: 5 FractionCSP3: 0.8
AlogP: 5.84 Num_rotatable_bonds: 23
MolWt: 1210.9 Num_heavy_atoms: 84
TPSA: 265.97 NumAromaticRings: 2

Unique Aglycone
AD00823
Formula: C31H56O10N2

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)C2OC(=O)OC12C
HBA: 12 RingCount: 3
HBD: 3 FractionCSP3: 0.94
AlogP: 2.16 Num_rotatable_bonds: 4
MolWt: 616.79 Num_heavy_atoms: 43
TPSA: 147.46 NumAromaticRings: 0
AD10472
Formula: C22H28O6N3Cl

Smiles:
O=C(O)c1cn(C2CC2)c2cc(Cl)c(NCCOCCOCCNCCO)cc2c1=O
HBA: 9 RingCount: 3
HBD: 4 FractionCSP3: 0.52
AlogP: 1.71 Num_rotatable_bonds: 14
MolWt: 453.92 Num_heavy_atoms: 31
TPSA: 122.05 NumAromaticRings: 2

Sugarmoiety
SD00005

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