Glycoside
GD034631
Name:
Naquihexcin FFormula:
C40H42O20SSmiles:
COC(=O)C[C@H]1C[C@@]2(S[C@]34C[C@@H](CC(=O)OC)O[C@@H](C)[C@]3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)c3C(=O)[C@]2(O)[C@@H](C)O1Aglycone:
COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | -0.72 | Num_rotatable_bonds: | 9 |
| MolWt: | 874.82 | Num_heavy_atoms: | 61 |
| TPSA: | 316.48 | NumAromaticRings: | 2 |
Unique Aglycone
AD21991
Formula: C34H34O14S
Smiles:
COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1| HBA: | 14 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.47 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 6 |
| MolWt: | 698.7 | Num_heavy_atoms: | 49 |
| TPSA: | 220.26 | NumAromaticRings: | 2 |
