Glycoside
GD147192
Name:
(4,5-dihydroxy-6-{[7-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-5-yl]oxy}-2-methyloxan-3-yl)oxidanesulfonic acidFormula:
C27H44O10SSmiles:
CC(O)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(O)CCC4(C)C3=CCC12CAglycone:
CC(O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3=CCC12C.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 1.96 | Num_rotatable_bonds: | 5 |
| MolWt: | 560.71 | Num_heavy_atoms: | 38 |
| TPSA: | 162.98 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD58961
Formula: C21H34O3
Smiles:
CC(O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3=CCC12C| 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 |
