Glycoside
GD012274
Name:
2-[(4-bromobenzoyloxy)methyl]-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxan-2-yl)methoxy]oxan-3-yl 4-bromobenzoateFormula:
C36H46O13Br2Smiles:
CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC1CCC(C(C)C)C(O)C1.COC(=O)c1ccc(Br)cc1.O=C(O)c1ccc(Br)cc1Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 3.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 846.56 | Num_heavy_atoms: | 51 |
| TPSA: | 190.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD06906
Formula: C10H20O
Smiles:
CC1CCC(C(C)C)C(O)C1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 1 |
| MolWt: | 156.27 | Num_heavy_atoms: | 11 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD09270
Formula: C8H7O2Br
Smiles:
COC(=O)c1ccc(Br)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 215.05 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD09271
Formula: C7H5O2Br
Smiles:
O=C(O)c1ccc(Br)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 1 |
| MolWt: | 201.02 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
