Glycoside
...
GD014074

Name:
None

Formula:
C57H87O17N4Cl

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)OC)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)C(=O)[C@H](C)[C@H](O)[C@]1(C)O

Aglycone:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.COC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCNCCC(=O)O)cc2c1=O

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

Other Identifiers

Properties
HBA: 21 RingCount: 6
HBD: 6 FractionCSP3: 0.77
AlogP: 4.52 Num_rotatable_bonds: 17
MolWt: 1123.78 Num_heavy_atoms: 78
TPSA: 272.34 NumAromaticRings: 2

Unique Aglycone
AD00112
Formula: C29H53O10N

Smiles:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
HBA: 11 RingCount: 2
HBD: 5 FractionCSP3: 0.93
AlogP: 0.86 Num_rotatable_bonds: 4
MolWt: 575.74 Num_heavy_atoms: 40
TPSA: 166.22 NumAromaticRings: 0
AD10412
Formula: C20H22O5N3Cl

Smiles:
COC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCNCCC(=O)O)cc2c1=O
HBA: 8 RingCount: 3
HBD: 3 FractionCSP3: 0.42
AlogP: 2.25 Num_rotatable_bonds: 9
MolWt: 407.85 Num_heavy_atoms: 28
TPSA: 109.66 NumAromaticRings: 2

Sugarmoiety
SD00005

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