Glycoside
GD125027
Name:
[(3,4,5-trihydroxy-6-{[7-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxy]sulfonic acidFormula:
C27H44O11SSmiles:
CC(O)C1C(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21CAglycone:
CC(O)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 6 |
| MolWt: | 576.71 | Num_heavy_atoms: | 39 |
| TPSA: | 183.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD46948
Formula: C21H34O3
Smiles:
CC(O)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 334.5 | Num_heavy_atoms: | 24 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
