Glycoside
GD032243
Name:
NoneFormula:
C34H48O29N3S6Smiles:
CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@H]1OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc1cccc(NC(=O)CCCCC2CCSS2)c1Aglycone:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1.COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
CC(=O)NC1C(OCC(O)C(O)C(O)C(O)O)OC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.74 |
| AlogP: | -6.33 | Num_rotatable_bonds: | 28 |
| MolWt: | 1155.15 | Num_heavy_atoms: | 72 |
| TPSA: | 514.15 | NumAromaticRings: | 1 |
Unique Aglycone
AD00052
Formula: C15H22ON2S2
Smiles:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 4.38 | Num_rotatable_bonds: | 7 |
| MolWt: | 310.49 | Num_heavy_atoms: | 20 |
| TPSA: | 41.13 | NumAromaticRings: | 1 |
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
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 |
