Glycoside
GD137216
Name:
Esculeoside CFormula:
C57H93O29NSmiles:
COC12CC(COC3OC(CO)C(O)C(O)C3O)CN=C1C(C)(O)C1C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC31C)O2Aglycone:
COC12CC(CO)CN=C1C(C)(O)C1C(CC3C4CCC5CC(O)CCC5(C)C4CCC31C)O2Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 11 |
| HBD: | 17 | FractionCSP3: | 0.98 |
| AlogP: | -6.68 | Num_rotatable_bonds: | 16 |
| MolWt: | 1256.35 | Num_heavy_atoms: | 87 |
| TPSA: | 467.03 | NumAromaticRings: | 0 |
Unique Aglycone
AD55449
Formula: C28H45O5N
Smiles:
COC12CC(CO)CN=C1C(C)(O)C1C(CC3C4CCC5CC(O)CCC5(C)C4CCC31C)O2| HBA: | 6 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.96 |
| AlogP: | 3.56 | Num_rotatable_bonds: | 2 |
| MolWt: | 475.67 | Num_heavy_atoms: | 34 |
| TPSA: | 91.51 | NumAromaticRings: | 0 |
Sugarmoiety
SD00820
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O