Glycoside
GD144077
Name:
methyl 9-{[4,5-bis(benzyloxy)-3-[(7-acetamido-2-phenyl-8-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-methyloxan-2-yl]oxy}nonanoateFormula:
C57H75O19NSmiles:
COC(=O)CCCCCCCCOC1OC(C)C(OCc2ccccc2)C(OCc2ccccc2)C1OC1OC2COC(c3ccccc3)OC2C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1N=C(C)OAglycone:
CC(O)=NC1C(O)OC2COC(c3ccccc3)OC2C1O.COC(=O)CCCCCCCCO.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(=O)OC1C(C)OC(O)C(OC(C)=O)C1OC(C)=O.CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 7.32 | Num_rotatable_bonds: | 25 |
| MolWt: | 1078.22 | Num_heavy_atoms: | 77 |
| TPSA: | 230.09 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD00933
Formula: C10H20O3
Smiles:
COC(=O)CCCCCCCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 8 |
| MolWt: | 188.27 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD57917
Formula: C15H19O6N
Smiles:
CC(O)=NC1C(O)OC2COC(c3ccccc3)OC2C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.53 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 2 |
| MolWt: | 309.32 | Num_heavy_atoms: | 22 |
| TPSA: | 100.74 | NumAromaticRings: | 1 |
