Glycoside
GD152050
Name:
novaeguinoside aFormula:
C33H56O16S3Smiles:
CC(C)C(CCC(C)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)OS(=O)(=O)OAglycone:
CC(C)C(CCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)OS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.94 |
| AlogP: | 3.66 | Num_rotatable_bonds: | 13 |
| MolWt: | 805.0 | Num_heavy_atoms: | 52 |
| TPSA: | 249.72 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD03326
Formula: C27H46O9S2
Smiles:
CC(C)C(CCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)OS(=O)(=O)O| HBA: | 9 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 4.98 | Num_rotatable_bonds: | 9 |
| MolWt: | 578.79 | Num_heavy_atoms: | 38 |
| TPSA: | 147.43 | NumAromaticRings: | 0 |
