Glycoside
GD022439
Name:
NoneFormula:
C68H86O43S8Smiles:
O=C([O-])CC(SCCCOC[C@@H]1OC(OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]1O[C@@H]1O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]1OCCCSC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]Aglycone:
COCCCSC(CC(=O)[O-])C(=O)[O-].COCCCSC(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-].O=C([O-])CC(SCCCO)C(=O)[O-]Sugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 43 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.76 |
| AlogP: | -18.15 | Num_rotatable_bonds: | 76 |
| MolWt: | 1847.93 | Num_heavy_atoms: | 119 |
| TPSA: | 743.61 | NumAromaticRings: | 0 |
Unique Aglycone
AD00296
Formula: C8H12O5S
Smiles:
COCCCSC(CC(=O)[O-])C(=O)[O-]| HBA: | 5 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 8 |
| MolWt: | 220.25 | Num_heavy_atoms: | 14 |
| TPSA: | 89.49 | NumAromaticRings: | 0 |
AD00297
Formula: C7H10O5S
Smiles:
O=C([O-])CC(SCCCO)C(=O)[O-]| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.71 |
| AlogP: | -2.64 | Num_rotatable_bonds: | 7 |
| MolWt: | 206.22 | Num_heavy_atoms: | 13 |
| TPSA: | 100.49 | NumAromaticRings: | 0 |
