Glycoside
GD021598
Name:
Rubiarboside G 28-AcetateFormula:
C44H72O15Smiles:
CC(=O)OC[C@@]12CC[C@]3(C)[C@@H]4C(=CC[C@@]3(C)[C@H]1[C@H](O)C[C@H]2C(C)C)[C@]1(C)CC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1C[C@H]4OAglycone:
CC(=O)OCC12CCC3(C)C4C(=CCC3(C)C1C(O)CC2C(C)C)C1(C)CCC(O)C(C)(C)C1CC4OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.93 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 9 |
| MolWt: | 841.05 | Num_heavy_atoms: | 59 |
| TPSA: | 245.29 | NumAromaticRings: | 0 |
Unique Aglycone
AD14743
Formula: C32H52O5
Smiles:
CC(=O)OCC12CCC3(C)C4C(=CCC3(C)C1C(O)CC2C(C)C)C1(C)CCC(O)C(C)(C)C1CC4O| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 5.51 | Num_rotatable_bonds: | 3 |
| MolWt: | 516.76 | Num_heavy_atoms: | 37 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
