Glycoside
GD011603
Name:
NoneFormula:
C55H70O16N2Cl2Smiles:
CC1CC[C@]2(OC1)OC1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O[C@@H]6O[C@H](CO)C(O[C@@H]7O[C@H](COC(=O)Nc8ccccc8Cl)[C@H](OC(=O)Nc8ccccc8Cl)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4C(=O)C[C@@]3(C)C1[C@H]2CAglycone:
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4C(=O)CC3(C)C1C2C.COC(=O)Nc1ccccc1Cl.O=C(O)Nc1ccccc1ClSugarmoiety:
OCC1OC(O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 10 |
| HBD: | 7 | FractionCSP3: | 0.72 |
| AlogP: | 6.44 | Num_rotatable_bonds: | 10 |
| MolWt: | 1062.05 | Num_heavy_atoms: | 73 |
| TPSA: | 250.26 | NumAromaticRings: | 2 |
Unique Aglycone
AD01997
Formula: C27H42O4
Smiles:
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4C(=O)CC3(C)C1C2C| HBA: | 4 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.96 |
| AlogP: | 4.97 | Num_rotatable_bonds: | 0 |
| MolWt: | 430.63 | Num_heavy_atoms: | 31 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD08850
Formula: C9H8O2NCl
Smiles:
COC(=O)Nc1ccccc1Cl| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 2.52 | Num_rotatable_bonds: | 1 |
| MolWt: | 185.61 | Num_heavy_atoms: | 12 |
| TPSA: | 38.33 | NumAromaticRings: | 1 |
AD08851
Formula: C8H6O2NCl
Smiles:
O=C(O)Nc1ccccc1Cl| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 1 |
| MolWt: | 171.58 | Num_heavy_atoms: | 11 |
| TPSA: | 49.33 | NumAromaticRings: | 1 |
