Glycoside
GD130964
Name:
(5-{[3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-1-(1-hydroxyethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acidFormula:
C27H44O13S2Smiles:
CC(O)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12CAglycone:
CC(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 7 |
| MolWt: | 640.77 | Num_heavy_atoms: | 42 |
| TPSA: | 206.35 | 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 |
AD45869
Formula: C21H34O6S
Smiles:
CC(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 3.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 414.56 | Num_heavy_atoms: | 28 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
