Glycoside
GD009548
Name:
NoneFormula:
C46H83O19N5SSmiles:
CCCSCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1OAglycone:
CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)C(O)C(O)C1O.CC(C)(C)OC(N)=O.CC(C)(C)OC(N)=O.CCCSC.CNC(=O)OC(C)(C)CSugarmoiety:
OC1OC(O)C(O)OC1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.89 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 14 |
| MolWt: | 1042.25 | Num_heavy_atoms: | 71 |
| TPSA: | 329.72 | NumAromaticRings: | 0 |
Unique Aglycone
AD01170
Formula: C16H30O7N2
Smiles:
CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)C(O)C(O)C1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.88 |
| AlogP: | 0.26 | Num_rotatable_bonds: | 2 |
| MolWt: | 362.42 | Num_heavy_atoms: | 25 |
| TPSA: | 137.35 | NumAromaticRings: | 0 |
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 |
AD01173
Formula: C6H13O2N
Smiles:
CNC(=O)OC(C)(C)C| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 131.17 | Num_heavy_atoms: | 9 |
| TPSA: | 38.33 | NumAromaticRings: | 0 |
AD03252
Formula: C4H10S
Smiles:
CCCSC| HBA: | 0 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 2 |
| MolWt: | 90.19 | Num_heavy_atoms: | 5 |
| TPSA: | 0.0 | NumAromaticRings: | 0 |
