Glycoside
...
GD031330

Name:
None

Formula:
C55H77O21N9

Smiles:
CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)C(=O)NCC(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)O)C(C)C)C(C)C.COC(C)=O

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 30 RingCount: 3
HBD: 13 FractionCSP3: 0.55
AlogP: -2.69 Num_rotatable_bonds: 31
MolWt: 1200.26 Num_heavy_atoms: 85
TPSA: 454.0 NumAromaticRings: 2

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD13745
Formula: C41H59O12N9

Smiles:
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)O)C(C)C)C(C)C
HBA: 21 RingCount: 2
HBD: 14 FractionCSP3: 0.49
AlogP: -2.8 Num_rotatable_bonds: 24
MolWt: 869.97 Num_heavy_atoms: 62
TPSA: 350.57 NumAromaticRings: 2

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O