Glycoside
...
GD013631

Name:
None

Formula:
C58H91O17N5

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)CCN(C)CCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[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.CN(CCNc1ccc2c(=O)c(C(=O)O)cn(C3CC3)c2c1)CCC(=O)O

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

Other Identifiers

Properties
HBA: 22 RingCount: 7
HBD: 4 FractionCSP3: 0.78
AlogP: 5.42 Num_rotatable_bonds: 17
MolWt: 1130.38 Num_heavy_atoms: 80
TPSA: 255.79 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
AD10138
Formula: C19H23O5N3

Smiles:
CN(CCNc1ccc2c(=O)c(C(=O)O)cn(C3CC3)c2c1)CCC(=O)O
HBA: 8 RingCount: 3
HBD: 3 FractionCSP3: 0.42
AlogP: 1.85 Num_rotatable_bonds: 9
MolWt: 373.41 Num_heavy_atoms: 27
TPSA: 111.87 NumAromaticRings: 2

Sugarmoiety
SD00005

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