Glycoside
GD135643
Name:
1-acetyl-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-oneFormula:
C27H40O9Smiles:
CC(=O)C1CCC2(O)C3C(=O)C=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12CAglycone:
CC(=O)C1CCC2(O)C3C(=O)C=C4CC(O)CCC4(C)C3CCC12CSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.85 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 4 |
| MolWt: | 508.61 | Num_heavy_atoms: | 36 |
| TPSA: | 153.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD54851
Formula: C21H30O4
Smiles:
CC(=O)C1CCC2(O)C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.81 |
| AlogP: | 2.81 | Num_rotatable_bonds: | 1 |
| MolWt: | 346.47 | Num_heavy_atoms: | 25 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
