Glycoside
GD001181
Name:
CERTONARDOSIDE CFormula:
C39H65O16SSmiles:
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]2C[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)CC3C(O)CC12O)C(C)CO.O=S(=O)([O-])OSugarmoiety:
COC1C(OC2C(O)OCC(O)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.95 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 13 |
| MolWt: | 822.0 | Num_heavy_atoms: | 56 |
| TPSA: | 254.19 | NumAromaticRings: | 0 |
Unique Aglycone
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD01229
Formula: C28H48O5
Smiles:
C=C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)C(C)CO| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 3.66 | Num_rotatable_bonds: | 6 |
| MolWt: | 464.69 | Num_heavy_atoms: | 33 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
