Glycoside
GD141574
Name:
Vaccaroside DFormula:
C54H86O25Smiles:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)CCC32C)C1(C)CCCOAglycone:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)CCC32C)C1(C)CCCOSugarmoiety:
OCC1OC(OC2C(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.89 |
| AlogP: | -2.8 | Num_rotatable_bonds: | 17 |
| MolWt: | 1135.26 | Num_heavy_atoms: | 79 |
| TPSA: | 411.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD55458
Formula: C30H46O5
Smiles:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)CCC32C)C1(C)CCCO| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 6.47 | Num_rotatable_bonds: | 6 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
