Glycoside
GD005657
Name:
VOLIXIBAT POTASSIUMFormula:
C38H50O12N3S2Smiles:
CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1OAglycone:
CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(N)=O)c2)C1O.COS(=O)(=O)[O-].OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 3.25 | Num_rotatable_bonds: | 14 |
| MolWt: | 804.96 | Num_heavy_atoms: | 55 |
| TPSA: | 224.09 | NumAromaticRings: | 3 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD04769
Formula: C25H35O4N3S
Smiles:
CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(N)=O)c2)C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.48 |
| AlogP: | 4.11 | Num_rotatable_bonds: | 7 |
| MolWt: | 473.64 | Num_heavy_atoms: | 33 |
| TPSA: | 112.73 | NumAromaticRings: | 2 |
