Glycoside
GD131596
Name:
18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosan-16-yl acetateFormula:
C42H70O18Smiles:
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5(O)CC(OC(C)=O)C(OC6OC(CO)C(O)C(O)C6O)CC5(C)C4CCC3(C)C2C1CAglycone:
COC1(CCC(C)CO)OC2CC3C4CC(O)C5(O)CC(OC(C)=O)C(O)CC5(C)C4CCC3(C)C2C1CSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.98 |
| AlogP: | -1.32 | Num_rotatable_bonds: | 12 |
| MolWt: | 863.0 | Num_heavy_atoms: | 60 |
| TPSA: | 283.98 | NumAromaticRings: | 0 |
Unique Aglycone
AD53304
Formula: C30H50O8
Smiles:
COC1(CCC(C)CO)OC2CC3C4CC(O)C5(O)CC(OC(C)=O)C(O)CC5(C)C4CCC3(C)C2C1C| HBA: | 8 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.97 |
| AlogP: | 3.03 | Num_rotatable_bonds: | 6 |
| MolWt: | 538.72 | Num_heavy_atoms: | 38 |
| TPSA: | 125.68 | NumAromaticRings: | 0 |
