Glycoside
GD147789
Name:
[4-(benzyloxy)-6-{[4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamidooxan-3-yl]oxy}-3-{[3,5-bis(benzyloxy)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetateFormula:
C72H76O18N2Smiles:
CC(=O)OCC1OC(OC2C(COCc3ccccc3)OC(OCc3ccccc3)C(N=C(C)O)C2OCc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C(OCc2ccccc2)C1OC1OC(CO)C(OCc2ccccc2)C(O)C1OCc1ccccc1Aglycone:
COC(C)=O.COCc1ccccc1.O=C1NC(=O)c2ccccc21.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(O)=NC1C(O)OC(O)C(OC2OC(O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 11 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 8.63 | Num_rotatable_bonds: | 28 |
| MolWt: | 1257.4 | Num_heavy_atoms: | 92 |
| TPSA: | 238.26 | NumAromaticRings: | 7 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD03368
Formula: C8H5O2N
Smiles:
O=C1NC(=O)c2ccccc21| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 0 |
| MolWt: | 147.13 | Num_heavy_atoms: | 11 |
| TPSA: | 46.17 | NumAromaticRings: | 1 |
