Glycoside
GD154788
Name:
Aesculioside IvbFormula:
C57H90O23Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)CSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.88 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 16 |
| MolWt: | 1143.32 | Num_heavy_atoms: | 80 |
| TPSA: | 367.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD09426
Formula: C40H64O8
Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.85 |
| AlogP: | 6.14 | Num_rotatable_bonds: | 7 |
| MolWt: | 672.94 | Num_heavy_atoms: | 48 |
| TPSA: | 133.52 | NumAromaticRings: | 0 |
