Glycoside
GD140343
Name:
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-[4-(2,2-dimethyl-5-oxooxolan-3-yl)-2-hydroxybutan-2-yl]-9a,11a-dimethyl-5-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl acetateFormula:
C43H68O17Smiles:
CC(=O)OC1CC2C3CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC2(C)C1C(C)(O)CCC1CC(=O)OC1(C)CAglycone:
CC(=O)OC1CC2C3CC(=O)C4CC(O)CCC4(C)C3CCC2(C)C1C(C)(O)CCC1CC(=O)OC1(C)CSugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.93 |
| AlogP: | 0.25 | Num_rotatable_bonds: | 11 |
| MolWt: | 857.0 | Num_heavy_atoms: | 60 |
| TPSA: | 268.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD56590
Formula: C31H48O7
Smiles:
CC(=O)OC1CC2C3CC(=O)C4CC(O)CCC4(C)C3CCC2(C)C1C(C)(O)CCC1CC(=O)OC1(C)C| HBA: | 7 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 5 |
| MolWt: | 532.72 | Num_heavy_atoms: | 38 |
| TPSA: | 110.13 | NumAromaticRings: | 0 |
