Glycoside
GD122010
Name:
pregn-5-ene-3,14,20-triol; (3β,14β,20s)-form, 3-o-[β-d-cymaropyranosyl-(1->4)-3-o-methyl-β-d-glucopyranosyl-(1->4)-β-d-glucopyranosyl-(1->4)-β-d-cymaropyranoside]Formula:
C48H80O19Smiles:
COC1CC(OC2C(CO)OC(OC3C(CO)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)O)CCC76O)C5)CC4OC)C(O)C3O)C(O)C2OC)OC(C)C1OAglycone:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12CSugarmoiety:
COC1CC(OC2C(CO)OC(OC3C(CO)OC(OC4C(C)OC(O)CC4OC)C(O)C3O)C(O)C2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.96 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 14 |
| MolWt: | 961.15 | Num_heavy_atoms: | 67 |
| TPSA: | 263.37 | 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 |
