Glycoside
GD125085
Name:
3,4,5-trihydroxy-6-{[2-hydroxy-1-(2-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-5-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylic acidFormula:
C33H54O13SSmiles:
CC(C)CCCC(C)(O)C1C(O)CC2C3CC(OS(=O)(=O)O)C4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3=CCC21CAglycone:
CC(C)CCCC(C)(O)C1C(O)CC2C3CC(OS(=O)(=O)O)C4CC(O)CCC4(C)C3=CCC21CSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.91 |
| AlogP: | 2.19 | Num_rotatable_bonds: | 10 |
| MolWt: | 690.85 | Num_heavy_atoms: | 47 |
| TPSA: | 220.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD50580
Formula: C27H46O7S
Smiles:
CC(C)CCCC(C)(O)C1C(O)CC2C3CC(OS(=O)(=O)O)C4CC(O)CCC4(C)C3=CCC21C| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.27 | Num_rotatable_bonds: | 7 |
| MolWt: | 514.73 | Num_heavy_atoms: | 35 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
