Glycoside
GD143297
Name:
[3,4,5-tris(acetyloxy)-6-{[2-(benzyloxy)-6-[(benzyloxy)methyl]-3-acetamido-5-{[3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}oxan-2-yl]methyl acetateFormula:
C63H73O19NSmiles:
CC(=O)OCC1OC(OC2C(N=C(C)O)C(OCc3ccccc3)OC(COCc3ccccc3)C2OC2OC(C)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(OC2C(N=C(C)O)OOC(CO)C2OC2OC(C)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 1 | FractionCSP3: | 0.44 |
| AlogP: | 7.84 | Num_rotatable_bonds: | 26 |
| MolWt: | 1148.26 | Num_heavy_atoms: | 83 |
| TPSA: | 230.09 | NumAromaticRings: | 5 |
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 |
