Glycoside
GD152432
Name:
Pregnane Glycoside 18Formula:
C58H96O31Smiles:
COC1C(O)C(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(COC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)C(O)C(O)C5O)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12CSugarmoiety:
CC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.COC1C(O)C(O)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 10 |
| HBD: | 18 | FractionCSP3: | 0.97 |
| AlogP: | -6.92 | Num_rotatable_bonds: | 18 |
| MolWt: | 1289.38 | Num_heavy_atoms: | 89 |
| TPSA: | 484.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD46291
Formula: C21H34O3
Smiles:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 1 |
| MolWt: | 334.5 | Num_heavy_atoms: | 24 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
Sugarmoiety
SD10017
CC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.COC1C(O)C(O)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O