Glycoside
GD025332
Name:
GitoxinFormula:
C41H64O14Smiles:
CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@H](OC4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1OAglycone:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12OSugarmoiety:
CC1OC(OC2C(O)CC(OC3C(O)CC(O)OC3C)OC2C)CC(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 2.22 | Num_rotatable_bonds: | 7 |
| MolWt: | 780.95 | Num_heavy_atoms: | 55 |
| TPSA: | 203.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD06461
Formula: C23H34O5
Smiles:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O| 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 |
