Glycoside
GD133799
Name:
3,8,11,12,14,15-hexahydroxypregn-5-en-20-one; (3β,11α,12β,14β,15α,17α)-form, 3-o-[β-d-cymaropyranosyl-(1->4)-β-d-cymaropyranosyl-(1->4)-β-d-cymaropyranosidFormula:
C46H72O18Smiles:
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(=CCC6(O)C5C(OC(C)=O)C(OC(C)=O)C5(C)C(C(C)=O)CC(O)C65O)C4)CC3OC)CC2OC)OC(C)C1OAglycone:
CC(=O)OC1C2C3(C)CCC(O)CC3=CCC2(O)C2(O)C(O)CC(C(C)=O)C2(C)C1OC(C)=OSugarmoiety:
COC1CC(OC2C(C)OC(OC3C(C)OC(O)CC3OC)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.89 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 12 |
| MolWt: | 913.06 | Num_heavy_atoms: | 64 |
| TPSA: | 233.66 | NumAromaticRings: | 0 |
Unique Aglycone
AD54138
Formula: C25H36O9
Smiles:
CC(=O)OC1C2C3(C)CCC(O)CC3=CCC2(O)C2(O)C(O)CC(C(C)=O)C2(C)C1OC(C)=O| HBA: | 9 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 3 |
| MolWt: | 480.55 | Num_heavy_atoms: | 34 |
| TPSA: | 150.59 | NumAromaticRings: | 0 |
