Glycoside
GD158074
Name:
4-(benzoyloxy)-2-(3-{[(benzyloxy)carbonyl]amino}propoxy)-5-(1-{[3,4-bis(benzoyloxy)-5-(1-{[3,4-bis(benzoyloxy)-5-{2-[(2,2-dimethylpropanoyl)oxy]-1-hydroxyethyl}oxolan-2-yl]oxy}-2-[(2,2-dimethylpropanoyl)oxy]ethyl)oxolan-2-yl]oxy}-2-[(2,2-dimethylpropanoyl)oxy]ethyl)oxolan-3-yl benzoateFormula:
C86H93O27NSmiles:
CC(C)(C)C(=O)OCC(O)C1OC(OC(COC(=O)C(C)(C)C)C2OC(OC(COC(=O)C(C)(C)C)C3OC(OCCCN=C(O)OCc4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1Aglycone:
CC(C)(C)C(=O)OCCO.CC(C)(C)C(=O)OCCO.CC(C)(C)C(=O)OCCO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCCCN=C(O)OCc1ccccc1Sugarmoiety:
OC1OC(OOC2OC(OOC3OC(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 10 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 10.95 | Num_rotatable_bonds: | 32 |
| MolWt: | 1572.67 | Num_heavy_atoms: | 114 |
| TPSA: | 354.13 | NumAromaticRings: | 7 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD44702
Formula: C7H14O3
Smiles:
CC(C)(C)C(=O)OCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 2 |
| MolWt: | 146.19 | Num_heavy_atoms: | 10 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD62421
Formula: C11H15O3N
Smiles:
OCCCN=C(O)OCc1ccccc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 5 |
| MolWt: | 209.25 | Num_heavy_atoms: | 15 |
| TPSA: | 62.05 | NumAromaticRings: | 1 |
