Glycoside
GD033835
Name:
Naquihexcin DFormula:
C39H40O20SSmiles:
COC(=O)C[C@@H]1C[C@]2(S[C@@]34C[C@H](CC(=O)O[C@@H]5O[C@H](C(=O)O)[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(CC(=O)O)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: | 8 | FractionCSP3: | 0.51 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 8 |
| MolWt: | 860.8 | Num_heavy_atoms: | 60 |
| TPSA: | 327.48 | NumAromaticRings: | 2 |
Unique Aglycone
AD20461
Formula: C33H32O14S
Smiles:
COC(=O)CC1CC2(SC34CC(CC(=O)O)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: | 5 | FractionCSP3: | 0.45 |
| AlogP: | 1.62 | Num_rotatable_bonds: | 6 |
| MolWt: | 684.67 | Num_heavy_atoms: | 48 |
| TPSA: | 231.26 | NumAromaticRings: | 2 |
