Glycoside
GD138728
Name:
Apoptolidin DFormula:
C57H94O21Smiles:
COCC(CC1OC(O)(C(O)C2CC(OC)C(O)CCC=C(C)C=CC(OC3OC(C)C(OC)C(O)C3O)C(C)C=CC=C(C)C=C(C)C(=O)O2)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1Aglycone:
COCC(O)CC1OC(O)(C(O)C2CC(OC)C(O)CCC=C(C)C=CC(O)C(C)C=CC=C(C)C=C(C)C(=O)O2)C(C)C(O)C1CSugarmoiety:
COC1C(C)OC(O)C(O)C1O.COC1CC(OC2C(C)OC(O)CC2(C)O)OC(C)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.81 |
| AlogP: | 3.2 | Num_rotatable_bonds: | 15 |
| MolWt: | 1115.36 | Num_heavy_atoms: | 78 |
| TPSA: | 289.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD55969
Formula: C36H58O11
Smiles:
COCC(O)CC1OC(O)(C(O)C2CC(OC)C(O)CCC=C(C)C=CC(O)C(C)C=CC=C(C)C=C(C)C(=O)O2)C(C)C(O)C1C| HBA: | 11 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | 2.89 | Num_rotatable_bonds: | 7 |
| MolWt: | 666.85 | Num_heavy_atoms: | 47 |
| TPSA: | 175.37 | NumAromaticRings: | 0 |
