Glycoside
GD140322
Name:
1-acetyl-1,3a,3b-trihydroxy-7-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoateFormula:
C41H58O13Smiles:
COC1CC(OC2C(O)CC(OC3CCC4(C)C(=CCC5(O)C4CC(OC(=O)c4ccccc4)C4(C)C(O)(C(C)=O)CCC54O)C3)OC2C)OC(C)C1OAglycone:
CC(=O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12CSugarmoiety:
COC1CC(OC2C(O)CC(O)OC2C)OC(C)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.76 |
| AlogP: | 3.11 | Num_rotatable_bonds: | 8 |
| MolWt: | 758.9 | Num_heavy_atoms: | 54 |
| TPSA: | 190.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD11133
Formula: C28H36O7
Smiles:
CC(=O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C| HBA: | 7 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.64 |
| AlogP: | 2.7 | Num_rotatable_bonds: | 3 |
| MolWt: | 484.59 | Num_heavy_atoms: | 35 |
| TPSA: | 124.29 | NumAromaticRings: | 1 |
