Glycoside
GD121114
Name:
Sinocrassuloside IiFormula:
C54H84O25Smiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
OCC1OC(OC2C(O)C(O)OC(COC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.89 |
| AlogP: | -1.66 | Num_rotatable_bonds: | 15 |
| MolWt: | 1133.24 | Num_heavy_atoms: | 79 |
| TPSA: | 416.11 | NumAromaticRings: | 0 |
Unique Aglycone
AD01853
Formula: C30H46O6
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 5.27 | Num_rotatable_bonds: | 2 |
| MolWt: | 502.69 | Num_heavy_atoms: | 36 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
