Glycoside
GD116242
Name:
Caryocaroside Iii-23Formula:
C54H86O25Smiles:
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(OC4C(O)CC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC56C)C4(C)CO)OC(C(=O)O)C3O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(C(=O)O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.93 |
| AlogP: | -2.97 | Num_rotatable_bonds: | 12 |
| MolWt: | 1135.26 | Num_heavy_atoms: | 79 |
| TPSA: | 411.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD00478
Formula: C30H48O5
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
Sugarmoiety
SD04815
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(C(=O)O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O