Glycoside
GD118730
Name:
Petersaponin IvFormula:
C63H94O27Smiles:
CC=C(C)C(=O)OC1C(OC(=O)c2ccco2)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21COC1OC(C)C(O)C(O)C1OAglycone:
CC=C(C)C(=O)OC1C(OC(=O)c2ccco2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21COSugarmoiety:
CC1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 13 | FractionCSP3: | 0.83 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 15 |
| MolWt: | 1283.42 | Num_heavy_atoms: | 90 |
| TPSA: | 419.64 | NumAromaticRings: | 1 |
Unique Aglycone
AD47501
Formula: C40H58O8
Smiles:
CC=C(C)C(=O)OC1C(OC(=O)c2ccco2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.75 |
| AlogP: | 7.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 666.9 | Num_heavy_atoms: | 48 |
| TPSA: | 126.43 | NumAromaticRings: | 1 |
