Glycoside
GD149618
Name:
Esculeoside BFormula:
C56H93O28NSmiles:
CC1C2NCC(COC3OC(CO)C(O)C(O)C3O)CC2(O)OC2CC3C4CCC5CC(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)C4CCC3(C)C21Aglycone:
CC1C2NCC(CO)CC2(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C21Sugarmoiety:
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: | 29 | RingCount: | 11 |
| HBD: | 18 | FractionCSP3: | 1.0 |
| AlogP: | -6.93 | Num_rotatable_bonds: | 15 |
| MolWt: | 1228.34 | Num_heavy_atoms: | 85 |
| TPSA: | 457.47 | NumAromaticRings: | 0 |
Unique Aglycone
AD59813
Formula: C27H45O4N
Smiles:
CC1C2NCC(CO)CC2(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C21| HBA: | 5 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | 3.31 | Num_rotatable_bonds: | 1 |
| MolWt: | 447.66 | Num_heavy_atoms: | 32 |
| TPSA: | 81.95 | 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