Glycoside
GD026810
Name:
AESCULIOSIDE IVCFormula:
C57H90O22Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)CC)[C@@]2(CO)[C@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2CC1(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)(C)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: | 22 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.88 |
| AlogP: | 1.37 | Num_rotatable_bonds: | 15 |
| MolWt: | 1127.33 | Num_heavy_atoms: | 79 |
| TPSA: | 347.58 | NumAromaticRings: | 0 |
Unique Aglycone
AD17654
Formula: C40H64O7
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)(C)C5CCC43C)C2CC1(C)C| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.85 |
| AlogP: | 7.17 | Num_rotatable_bonds: | 6 |
| MolWt: | 656.94 | Num_heavy_atoms: | 47 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
