Glycoside
GD036611
Name:
Niga-Ichigoside F1 23-Sulfate EsterFormula:
C36H58O14SSmiles:
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@](C)(COS(=O)(=O)O)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)OAglycone:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1(C)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.92 |
| AlogP: | 1.23 | Num_rotatable_bonds: | 6 |
| MolWt: | 746.91 | Num_heavy_atoms: | 51 |
| TPSA: | 240.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD23081
Formula: C30H48O9S
Smiles:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COS(=O)(=O)O)C5CCC43C)C2C1(C)O| HBA: | 9 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 4 |
| MolWt: | 584.77 | Num_heavy_atoms: | 40 |
| TPSA: | 161.59 | NumAromaticRings: | 0 |
