Glycoside
GD027574
Name:
Certonardoside AFormula:
C39H66O17SSmiles:
C=C(CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1[C@@]2(O)C[C@H](O)[C@@H]2[C@H](O)[C@H](O)CC[C@]21C)C(C)CO[C@@H]1OC[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OCAglycone:
C=C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)CC12O)C(C)CO.O=S(=O)(O)OSugarmoiety:
COC1C(OC2C(O)OCC(O)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | 0.04 | Num_rotatable_bonds: | 13 |
| MolWt: | 839.01 | Num_heavy_atoms: | 57 |
| TPSA: | 271.59 | 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 |
AD11844
Formula: C28H48O6
Smiles:
C=C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)CC12O)C(C)CO| HBA: | 6 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 2.63 | Num_rotatable_bonds: | 6 |
| MolWt: | 480.69 | Num_heavy_atoms: | 34 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
