Glycoside
GD004271
Name:
NoneFormula:
C39H68O40N4S8Smiles:
CC(C)(CC(=O)N(CCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1Aglycone:
CC(C)(CC(=O)N(CCO)CC(=O)NC1CCCCC1)CC(=O)N(CCO)CC(=O)NC1CCCCC1.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)O1.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.9 |
| AlogP: | -4.4 | Num_rotatable_bonds: | 36 |
| MolWt: | 1489.5 | Num_heavy_atoms: | 91 |
| TPSA: | 644.54 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD03753
Formula: C27H48O6N4
Smiles:
CC(C)(CC(=O)N(CCO)CC(=O)NC1CCCCC1)CC(=O)N(CCO)CC(=O)NC1CCCCC1| HBA: | 10 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.85 |
| AlogP: | 1.33 | Num_rotatable_bonds: | 14 |
| MolWt: | 524.7 | Num_heavy_atoms: | 37 |
| TPSA: | 139.28 | NumAromaticRings: | 0 |
