Glycoside
GD153505
Name:
[3,5-bis(benzyloxy)-6-{[4-(benzyloxy)-2,2,6-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy}-4-{[4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}oxan-2-yl]methyl acetateFormula:
C52H65O19NSmiles:
CC(=O)OCC1OC(OC2C(OCc3ccccc3)C(COC(C)=O)OC(OC3C(C)OC(OCc4ccccc4)C4OC(C)(C)OC34)C2OCc2ccccc2)C(N=C(C)O)C(OC(C)=O)C1OC(C)=OAglycone:
CC1OC(OCc2ccccc2)C2OC(C)(C)OC2C1O.COC(C)=O.COC(C)=O.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(OC2C(O)C(O)OC(O)C2O)C(N=C(C)O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.56 |
| AlogP: | 5.19 | Num_rotatable_bonds: | 20 |
| MolWt: | 1008.08 | Num_heavy_atoms: | 72 |
| TPSA: | 230.09 | NumAromaticRings: | 3 |
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 |
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 |
AD49979
Formula: C16H22O5
Smiles:
CC1OC(OCc2ccccc2)C2OC(C)(C)OC2C1O| HBA: | 5 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.62 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 3 |
| MolWt: | 294.35 | Num_heavy_atoms: | 21 |
| TPSA: | 57.15 | NumAromaticRings: | 1 |
