Glycoside
GD130868
Name:
Purgic_Acid_A_Methyl_EsterFormula:
C52H92O28Smiles:
CCCC(CCCCCCCCCC(=O)OC)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(CC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1OAglycone:
CCCC(O)CCCCCCCCCC(=O)OCSugarmoiety:
CC1OC(OC2C(CC3C(O)C(OC4C(OC5C(O)OC(C)C(O)C5O)OC(CO)C(O)C4O)OC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 6 |
| HBD: | 15 | FractionCSP3: | 0.98 |
| AlogP: | -4.45 | Num_rotatable_bonds: | 26 |
| MolWt: | 1165.28 | Num_heavy_atoms: | 80 |
| TPSA: | 431.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD52196
Formula: C15H30O3
Smiles:
CCCC(O)CCCCCCCCCC(=O)OC| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 3.83 | Num_rotatable_bonds: | 12 |
| MolWt: | 258.4 | Num_heavy_atoms: | 18 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD07287
CC1OC(OC2C(CC3C(O)C(OC4C(OC5C(O)OC(C)C(O)C5O)OC(CO)C(O)C4O)OC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O