Glycoside
GD147943
Name:
({6-[(6-{[1-acetyl-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl}methoxy)sulfonic acidFormula:
C50H80O25SSmiles:
COC1C(O)C(CO)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3COC(OC4CCC5(C)C6=CCC7(C)C(C(C)=O)C(OC(C)=O)CC7(C)C6CCC5C4(C)C)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)C1OAglycone:
CC(=O)OC1CC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC2(C)C1C(C)=O.COS(=O)(=O)OSugarmoiety:
COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3COC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.92 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 15 |
| MolWt: | 1113.23 | Num_heavy_atoms: | 76 |
| TPSA: | 372.11 | 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 |
AD55652
Formula: C26H40O4
Smiles:
CC(=O)OC1CC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC2(C)C1C(C)=O| HBA: | 4 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.85 |
| AlogP: | 5.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 416.6 | Num_heavy_atoms: | 30 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
