Glycoside
...
GD037081

Name:
None

Formula:
C96H169O38N13

Smiles:
CC(C)(C)OC(=O)NC[C@@H]1O[C@H](O[C@H]2[C@H](OCCCCc3cn(CCCCO[C@H]4[C@H](O[C@@H]5O[C@H](CNC(=O)OC(C)(C)C)[C@H](O)C[C@H]5NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]4O)nn3)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@H]3O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]1O

Aglycone:
CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(O)C2OCCCCc2cn(CCCCOC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)CC3NC(=O)OC(C)(C)C)nn2)C(NC(=O)OC(C)(C)C)CC1O.CC(C)(C)OC(N)=O.CC(C)(C)OC(N)=O

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

Other Identifiers

Properties
HBA: 51 RingCount: 7
HBD: 18 FractionCSP3: 0.88
AlogP: 5.53 Num_rotatable_bonds: 34
MolWt: 2113.46 Num_heavy_atoms: 147
TPSA: 668.15 NumAromaticRings: 1

Unique Aglycone
AD01171
Formula: C5H11O2N

Smiles:
CC(C)(C)OC(N)=O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.8
AlogP: 0.88 Num_rotatable_bonds: 0
MolWt: 117.15 Num_heavy_atoms: 8
TPSA: 52.32 NumAromaticRings: 0
AD23383
Formula: C74H131O26N11

Smiles:
CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(O)C2OCCCCc2cn(CCCCOC3C(O)C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C3OC3OC(CNC(=O)OC(C)(C)C)C(O)CC3NC(=O)OC(C)(C)C)nn2)C(NC(=O)OC(C)(C)C)CC1O
HBA: 37 RingCount: 5
HBD: 12 FractionCSP3: 0.86
AlogP: 6.81 Num_rotatable_bonds: 26
MolWt: 1590.91 Num_heavy_atoms: 111
TPSA: 473.65 NumAromaticRings: 1

Sugarmoiety
SD00019

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