Glycoside
GD019225
Name:
DIGITOXIGENIN BISDIGITOXOSIDEFormula:
C35H54O10Smiles:
C[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)C[C@H]2O)C[C@H](O)[C@H]1OAglycone:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12OSugarmoiety:
CC1OC(OC2C(O)CC(O)OC2C)CC(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 3.37 | Num_rotatable_bonds: | 5 |
| MolWt: | 634.81 | Num_heavy_atoms: | 45 |
| TPSA: | 144.14 | NumAromaticRings: | 0 |
Unique Aglycone
AD01378
Formula: C23H34O4
Smiles:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 3.6 | Num_rotatable_bonds: | 1 |
| MolWt: | 374.52 | Num_heavy_atoms: | 27 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
