Glycoside
GD024168
Name:
METILDIGOXINFormula:
C42H66O14Smiles:
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5C[C@H](O)[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@@]65O)C4)C[C@H]3O)C[C@H]2O)C[C@H]1OAglycone:
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12OSugarmoiety:
COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(O)OC3C)OC2C)OC1COther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 8 |
| MolWt: | 794.98 | Num_heavy_atoms: | 56 |
| TPSA: | 192.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD02796
Formula: C23H34O5
Smiles:
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 390.52 | Num_heavy_atoms: | 28 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
