Glycoside
GD158178
Name:
5-{[3,4-dihydroxy-6-methyl-5-(sulfonylperoxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-(6-methyl-4-oxohept-5-en-2-ylidene)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfonoperoxoateFormula:
C33H50O13S2Smiles:
CC(C)=CC(=O)CC(C)=C1CCC2C3CC(OC4OC(C)C(OO[SH](=O)=O)C(O)C4O)C4CC(OO[SH](=O)=O)CCC4(C)C3=CCC12CAglycone:
CC(C)=CC(=O)CC(C)=C1CCC2C3CC(O)C4CC(OO[SH](=O)=O)CCC4(C)C3=CCC12C.O=[SH](=O)OOSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.79 |
| AlogP: | 3.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 718.88 | Num_heavy_atoms: | 48 |
| TPSA: | 181.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD56571
Formula: H2O4S
Smiles:
O=[SH](=O)OO| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 1 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD62463
Formula: C27H40O6S
Smiles:
CC(C)=CC(=O)CC(C)=C1CCC2C3CC(O)C4CC(OO[SH](=O)=O)CCC4(C)C3=CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.74 |
| AlogP: | 5.01 | Num_rotatable_bonds: | 6 |
| MolWt: | 492.68 | Num_heavy_atoms: | 34 |
| TPSA: | 89.9 | NumAromaticRings: | 0 |
