Glycoside
GD156250
Name:
1-(2,6-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl)-3a,8-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-oneFormula:
C39H64O17Smiles:
CC(C)(O)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12CAglycone:
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12CSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.92 |
| AlogP: | -2.5 | Num_rotatable_bonds: | 11 |
| MolWt: | 804.92 | Num_heavy_atoms: | 56 |
| TPSA: | 296.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD16244
Formula: C27H44O7
Smiles:
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C| HBA: | 7 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.89 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 5 |
| MolWt: | 480.64 | Num_heavy_atoms: | 34 |
| TPSA: | 138.45 | NumAromaticRings: | 0 |
