Glycoside
GD029168
Name:
Naquihexcin IFormula:
C40H44O19SSmiles:
COC(=O)C[C@@H]1C[C@]2(S[C@@]34C[C@H](CCO[C@@H]5O[C@H](C(=O)OC)[C@H](O)[C@H](O)[C@H]5O)O[C@H](C)[C@@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@H](C)O1Aglycone:
COC(=O)CC1CC2(SC34CC(CCO)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1Sugarmoiety:
COC(=O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.55 |
| AlogP: | -0.47 | Num_rotatable_bonds: | 9 |
| MolWt: | 860.84 | Num_heavy_atoms: | 60 |
| TPSA: | 299.41 | NumAromaticRings: | 2 |
Unique Aglycone
AD17030
Formula: C33H34O13S
Smiles:
COC(=O)CC1CC2(SC34CC(CCO)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1| HBA: | 13 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 1.53 | Num_rotatable_bonds: | 6 |
| MolWt: | 670.69 | Num_heavy_atoms: | 47 |
| TPSA: | 214.19 | NumAromaticRings: | 2 |
