Glycoside
GD038987
Name:
8-[2-[(e)-2-[4-[(2s,3r,4s,5r,6r)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acidFormula:
C32H42O8NSmiles:
CC1(C)C(C=Cc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)=[N+](CCCCCCCC(=O)O)c2ccccc21Aglycone:
CC1(C)C(C=Cc2ccc(O)cc2)=[N+](CCCCCCCC(=O)O)c2ccccc21Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 3.38 | Num_rotatable_bonds: | 13 |
| MolWt: | 568.69 | Num_heavy_atoms: | 41 |
| TPSA: | 139.69 | NumAromaticRings: | 2 |
Unique Aglycone
AD24222
Formula: C26H32O3N
Smiles:
CC1(C)C(C=Cc2ccc(O)cc2)=[N+](CCCCCCCC(=O)O)c2ccccc21| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 5.91 | Num_rotatable_bonds: | 10 |
| MolWt: | 406.55 | Num_heavy_atoms: | 30 |
| TPSA: | 60.54 | NumAromaticRings: | 2 |
