Glycoside
GD003704
Name:
novaeguinoside cFormula:
C45H76O22S2Smiles:
CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4C[C@@H]5C(=CC[C@]6(C)[C@H]5CC[C@H]6[C@H](C)CC[C@H](OS(=O)(=O)O)C(C)C)[C@]5(C)CC[C@H](OS(=O)(=O)O)C[C@H]45)O[C@@H](CO)[C@H]3O)OC[C@H](O)[C@H]2O)O[C@H](C)[C@H]1OAglycone:
CC(C)C(CCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)OS(=O)(=O)OSugarmoiety:
COC1C(O)C(C)OC(OC2C(OC3C(O)C(O)OC(CO)C3O)OCC(O)C2O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.96 |
| AlogP: | 0.78 | Num_rotatable_bonds: | 17 |
| MolWt: | 1033.22 | Num_heavy_atoms: | 69 |
| TPSA: | 333.42 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
