Glycoside
GD123895
Name:
7-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-6,6-dicarboxylic acidFormula:
C41H62O17Smiles:
CC(C)CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(OC2OC(C(=O)O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(C(=O)O)(C(=O)O)C1CC3Aglycone:
CC(C)CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C(=O)O)(C(=O)O)C1CC3Sugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.85 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 13 |
| MolWt: | 826.93 | Num_heavy_atoms: | 58 |
| TPSA: | 287.27 | NumAromaticRings: | 0 |
Unique Aglycone
AD50026
Formula: C29H44O6
Smiles:
CC(C)CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C(=O)O)(C(=O)O)C1CC3| HBA: | 6 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 5.48 | Num_rotatable_bonds: | 7 |
| MolWt: | 488.67 | Num_heavy_atoms: | 35 |
| TPSA: | 111.9 | NumAromaticRings: | 0 |
