Glycoside
GD013840
Name:
AESCULIOSIDE IICFormula:
C52H82O21Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](O)[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(O)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: | 21 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.88 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 12 |
| MolWt: | 1043.21 | Num_heavy_atoms: | 73 |
| TPSA: | 341.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD10268
Formula: C35H56O6
Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.57 | Num_rotatable_bonds: | 3 |
| MolWt: | 572.83 | Num_heavy_atoms: | 41 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
