Glycoside
GD126456
Name:
pregn-5-ene-3,8,12,14,17,20-hexol; (3β,12β,14β,17βoh,20s)-form, 3-o-[α-d-glucopyranosyl-(1->4)-β-d-digitoxopyranosyl-(1->4)-β-d-oleandropyranoside]Formula:
C40H66O17Smiles:
COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(O)C3(C)C(O)(C(C)O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2OC(CO)C(O)C(O)C2O)C(C)O1Aglycone:
CC(O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(O)C12CSugarmoiety:
COC1CC(O)OC(C)C1OC1CC(O)C(OC2OC(CO)C(O)C(O)C2O)C(C)O1Other Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.95 |
| AlogP: | -1.14 | Num_rotatable_bonds: | 9 |
| MolWt: | 818.95 | Num_heavy_atoms: | 57 |
| TPSA: | 266.91 | NumAromaticRings: | 0 |
Unique Aglycone
AD46580
Formula: C21H34O6
Smiles:
CC(O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(O)C12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.9 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 1 |
| MolWt: | 382.5 | Num_heavy_atoms: | 27 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
