Glycoside
GD117844
Name:
Apoptolidin BFormula:
C58H96O20Smiles:
COCC(CC1OC(O)(C(O)C2CC(OC)CCCC=C(C)C=CC(OC3OC(C)C(OC)C(O)C3O)C(C)C=C(C)C=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)CCCC=C(C)C=CC(O)C(C)C=C(C)C=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: | 20 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.81 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 15 |
| MolWt: | 1113.39 | Num_heavy_atoms: | 78 |
| TPSA: | 269.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD47046
Formula: C37H60O10
Smiles:
COCC(O)CC1OC(O)(C(O)C2CC(OC)CCCC=C(C)C=CC(O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O2)C(C)C(O)C1C| HBA: | 10 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.7 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 7 |
| MolWt: | 664.88 | Num_heavy_atoms: | 47 |
| TPSA: | 155.14 | NumAromaticRings: | 0 |
